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

• ChemBase编号: 821492
• 分子式: C27H28FN3O3
• 平均质量: 461.5279232
• 单一同位素质量: 461.21146999
• SMILES: N(C(=O)Cc1ccc(F)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1ccc(cc1)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C27H28FN3O3/c28-22-11-7-20(8-12-22)17-26(32)31(25-6-2-4-16-30-27(25)33)18-21-9-13-24(14-10-21)34-19-23-5-1-3-15-29-23/h1,3,5,7-15,25H,2,4,6,16-19H2,(H,30,33)/t25-/m0/s1
• InChIKey: AFHKJDFJZJTYNK-VWLOTQADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4983447
• LogD (pH = 7.4): 3.5061188
• Log P: 3.5062191
• 摩尔折射率: 126.8977 cm^3
• 极化性: 49.046883 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: 3.46
• LOG S: -4.12
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8