![C20H31NO5 heptansyre, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4s*, 5s*)]-(9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 heptansyre, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301 indeholdt billede](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 heptansyre, 3- hydroxy-5-methyl-4-[[(phenylmethoxy) carbonyl] amino]-, 1,1-dimethylethylester, [3r- (3r*, 4s*, 5s*)]-(9CI) H301
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 365.46 | - |
| Kogepunkt (forudsagt) | 504,1 ± 50,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 11,82 ± 0,46 | Mest sure temp: 25 ° C |
Kanoniske smil O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C (C) CC
Isomere smil [C@H] ([C @@ H] (CC (OC (C) (C) C) = O) O) (NC (OCC1 = CC = CC = C1) = O) [C@H] (CC) C.
Inchi
Inchi = 1S/C20H31NO5/C1-6-14 (2) 18 (16 (22) 12-17 (23) 26-20 (3,4) 5) 21-19 (24) 25-13-15-10-8-7-9-11-15/H7-11,14,16,18,22H, 6,12-13H2,1-5 H3, (H, 21,24)/T14-, 16+, 18-/M0/S1
Inchi Key
Aztsbawjrolriq-lescradosa-n
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 616 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 616 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 604 | 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 | 3450 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 6; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 3450 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 3390 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 1; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logd | 3.97 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 3.97 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 3.96 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 3,974 ± 0,543 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 0,062 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 0,062 g/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 1,7 x 10-4 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,7 x 10-4 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 1,7 x 10-4 mol/l | Ubuffet vand pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 365.46 | ||
| PKA | 11,82 ± 0,46 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | -1,56 ± 0,70 | Mest basale temp: 25 ° C | (1) ACD |
| Damptryk | 5,56 x 10-11 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 | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 334,7 ± 3,0 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 | 12 | (1) ACD | |
| H acceptorer | 6 | (1) ACD | |
| H donorer | 2 | (1) ACD | |
| H donor/acceptor sum | 8 | (1) ACD | |
| Logp | 3,974 ± 0,543 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 365.46 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 84.9 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 | 504,1 ± 50,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 81,44 ± 3,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 258,6 ± 30,1 ° 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
| Kode | Fareopgørelse | Kilde |
| H301 | Giftig, hvis slugt | European Chemical Agency (ECHA) Klassificering og mærkningsinventar - Meddelelse af klassificering og mærkning - De fleste almindelige meddelelser, European Chemical Agency (ECHA) Klassificering og mærkningsinventor |
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