2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 346092
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2ccccc2)CCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCC(CC1)c1ccccc1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O2/c34-28(31-19-21-17-24-9-4-5-11-27(24)30-18-21)26-13-12-25(32-29(26)35)20-33-15-6-10-23(14-16-33)22-7-2-1-3-8-22/h1-5,7-9,11-13,17-18,23H,6,10,14-16,19-20H2,(H,31,34)(H,32,35)
• InChIKey: WZPWABAXAULNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-[(4-phenyl-1-azepanyl)methyl]-N-(3-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.58

JChem

• 摩尔折射率: 139.8486 cm^3
• 极化性: 54.282913 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.193396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.530296
• LogD (pH = 7.4): 2.2852101
• Log P: 3.3107476