N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 676068
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c19-18(20,21)11-4-3-5-12(8-11)27-10-15-23-14(9-28-15)17(26)24-13-6-1-2-7-22-16(13)25/h3-5,8-9,13H,1-2,6-7,10H2,(H,22,25)(H,24,26)/t13-/m0/s1
• InChIKey: MYGCCCXFEIMPGS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8501598
• LogD (pH = 7.4): 1.8501539
• Log P: 1.8501599
• 摩尔折射率: 91.4378 cm^3
• 极化性: 34.132286 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.7
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5