N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 410478
• 分子式: C27H26F3N3O3
• 平均质量: 497.5088496
• 单一同位素质量: 497.19262637
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H26F3N3O3/c28-27(29,30)21-11-9-20(10-12-21)26(35)33(24-6-2-4-16-32-25(24)34)17-19-7-13-23(14-8-19)36-18-22-5-1-3-15-31-22/h1,3,5,7-15,24H,2,4,6,16-18H2,(H,32,34)/t24-/m0/s1
• InChIKey: AEAFBVNHRWEDSP-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-4-(trifluoromethyl)benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.434691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.253326
• LogD (pH = 7.4): 4.2610965
• Log P: 4.2612004
• 摩尔折射率: 128.6036 cm^3
• 极化性: 48.353184 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7