![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9CI, ACI) Feared Image](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7- methyl-, (2R, 3R, 3AS, 9AR)- (9CI, ACI)
| Viktige fysiske egenskaper | Verdi | Betingelse |
| Molekylvekt | 542.58 | - |
| Kokepunkt (forutsagt) | 692,9 ± 65,0 ° C. | Trykk: 760 Torr |
| Tetthet (forutsagt) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Trykk: 760 Torr |
| PKA (spådd) | 12,51 ± 0,60 | Mest sure temp: 25 ° C |
Kanoniske smil O = C1N = C2OC3C (O) C (OC3N2C = C1C) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Isomer smil c (oc [c@h] 1o [c @@] 2 ([c@] ([c @@ h] 1o) (oc = 3n2c = c (c) c (= o) n3) [h]) [h]) (c4 = cc = c (oc) c = c4) (c5 = cc = c (c4 = cc = c = c = c = c5) (cc = c6 = c6 = c6 = c6 = c6 = c6 = c5) (c4 = c5) (c5) C4) C4) C4) C (c5) C (c5) C (c5) C (c5) C (c5) C (c5) C (c5) C (Cc = C5) (c
Inchi
Inchi = 1S/C31H30N2O7/C1-19-17-33-29-27 (40-30 (33) 32-28 (19) 35) 26 (34) 25 (39-29) 18-38-31 (20-7-5-4-6-8-21
) 22-11-15-24 (37-3) 16-12-22/H4-17,25-27,29,34H, 18H2,1-3H3/T25-, 26-, 27+, 29-/m1/s1
Inchi -nøkkel
BqeqceznliksSh-CithKvlssa-n
1 annet navn for dette stoffet
(2R, 3R, 3AS, 9AR) -2-[[BIS (4-metoksyfenyl) fenylmetoksy] Methyl] -2,3,3a, 9a-tetrahydro-3-hydroxy-7-metyl-6h-FURO [2 ′, 3-6-6-én-′-6-6-2-a-2-a-′ pyri-6-6-2-2-6-2-6-2-2-2-2-2-2-2-2-2-2-6-2-2-6-2-6-2-2-6-6-2-6-6-′ pyr.
Spektra tilgjengelig
1H NMR
13C NMR
Masse
| Egenskaper tilgjengelig |
| Biologisk |
| Kjemisk |
| Tetthet |
| Lipinski |
| Struktur relatert |
| Termisk |
Biologisk
| Eiendom | Verdi | Betingelse | Kilde |
| Biokonsentrasjonsfaktor | 2800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2800 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokonsentrasjonsfaktor | 2790 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Kjemisk
| Eiendom | Verdi | Betingelse | Kilde |
| Koc | 10200 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 ° C. | (1) ACD |
| Eiendom | Verdi | Betingelse | Kilde |
| Koc | 10200 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.84 | pH 10; Temp: 25 ° C. | (1) ACD |
| LOGP | 4.839 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Masse iboende løselighet | 3,6 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseløselighet | 3,6 x 10-4 g/l | Ubuffet vann pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molar egenløselighet | 6,6 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Eiendom | Verdi | Betingelse | Kilde |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,7 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molar løselighet | 6,6 x 10-7 mol/l | Ubuffet vann pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvekt | 542.58 | ||
| Pka | 12,51 ± 0,60 | Mest sure temp: 25 ° C | (1) ACD |
| Pka | -4,38 ± 0,60 | Mest grunnleggende temp: 25 ° C | (1) ACD |
| Damptrykk | 3,73 x 10-20 Torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Tetthet
| Eiendom | Verdi | Betingelse | Kilde |
| Tetthet | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Trykk: 760 Torr | (1) ACD |
| Molært volum | 404,9 ± 7,0 cm3/mol | Temp: 20 ° C; Trykk: 760 Torr | (1) ACD |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Verdi | Betingelse | Kilde |
| Fritt roterbare bindinger | 9 | (1) ACD | |
| H akseptorer | 9 | (1) ACD | |
| H givere | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| LOGP | 4.839 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Molekylvekt | 542.58 |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Struktur relatert
| Eiendom | Verdi | Betingelse | Kilde |
| Polær overflateareal | 99.1 A2 | (1) ACD | |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Eiendom | Verdi | Betingelse | Kilde |
| Kokepunkt | 692,9 ± 65,0 ° C. | Trykk: 760 Torr | (1) ACD |
| Entalpi av fordampning | 106,61 ± 3,0 kJ/mol | Trykk: 760 Torr | (1) ACD |
| Flash Point | 372,8 ± 34,3 ° C. | (1) ACD |
(1) Beregnet ved bruk av Advanced Chemistry Development (ACD/Labs) Programvare V11.02 (© 1994-2023 ACD/Labs)
Spektra tilgjengelig
1H NMR
13C NMR
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