![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-methyl-, -2,3,3,3A, 9A-tetrahydro-3-hydroxy-7-Meth-methyl-, 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-methyl-, -2,3,3,3A, 9A-tetrahydro-3-hydroxy-7-Meth-methyl-, Methyl-,, (2R, 3R, 3AS, 9AR)- (9CI, ACI) Fremhævede billede](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-methyl-, -2,3,3,3A, 9A-tetrahydro-3-hydroxy-7-Meth-methyl-, Methyl-,, (2R, 3R, 3AS, 9AR)- (9CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 542.58 | - |
| Kogepunkt (forudsagt) | 692,9 ± 65,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 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
Isomere 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 (OC) C = C5) C6 = CC = C = C6
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 (20-7-5-4-6-8-20,21-9-13-23 (36-2) 14-10-21
) 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 Key
Bqeqceznlikssh-cithkvlssa-n
1 andet navn til dette stof
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Spektre tilgængelige
1H NMR
13c NMR
Masse
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 2800 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 2790 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | 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 |
| Ejendom | Værdi | Tilstand | 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 opløselighed | 3,6 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 6,6 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,7 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 542.58 | ||
| PKA | 12,51 ± 0,60 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | -4,38 ± 0,60 | Mest basale temp: 25 ° C | (1) ACD |
| Damptryk | 3,73 x 10-20 torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,33 ± 0,1 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 404,9 ± 7,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 9 | (1) ACD | |
| H acceptorer | 9 | (1) ACD | |
| H donorer | 1 | (1) ACD | |
| H donor/acceptor sum | 10 | (1) ACD | |
| Logp | 4.839 ± 0,618 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 542.58 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 99.1 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 692,9 ± 65,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 106,61 ± 3,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 372,8 ± 34,3 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
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