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

• ChemBase编号: 323794
• 分子式: C28H28F3N3O3
• 平均质量: 511.5354296
• 单一同位素质量: 511.20827643
• SMILES: N(C(=O)Cc1cc(C(F)(F)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1cccc(c1)C(F)(F)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H28F3N3O3/c29-28(30,31)22-7-5-6-21(16-22)17-26(35)34(25-9-2-4-15-33-27(25)36)18-20-10-12-24(13-11-20)37-19-23-8-1-3-14-32-23/h1,3,5-8,10-14,16,25H,2,4,9,15,17-19H2,(H,33,36)/t25-/m0/s1
• InChIKey: HLXJOJJJSMDZCX-VWLOTQADSA-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}-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.612215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.233491
• LogD (pH = 7.4): 4.2412634
• Log P: 4.241366
• 摩尔折射率: 132.655 cm^3
• 极化性: 50.388058 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8