N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide

• ChemBase编号: 399187
• 分子式: C27H28FN3O3
• 平均质量: 461.5279232
• 单一同位素质量: 461.21146999
• SMILES: N(C(=O)c1ncccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccn1)Cc1cccc(c1)OCCc1ccccc1F
• InChI: InChI=1S/C27H28FN3O3/c28-23-11-2-1-9-21(23)14-17-34-22-10-7-8-20(18-22)19-31(25-13-4-6-16-30-26(25)32)27(33)24-12-3-5-15-29-24/h1-3,5,7-12,15,18,25H,4,6,13-14,16-17,19H2,(H,30,32)/t25-/m0/s1
• InChIKey: ZNQFPQJPVVDFEF-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.719028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.119079
• LogD (pH = 7.4): 4.119093
• Log P: 4.1190934
• 摩尔折射率: 127.7515 cm^3
• 极化性: 48.76966 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: 4.19
• LOG S: -5.27
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8