N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 373632
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-30-28(34)25-20-31(17-8-12-22-10-4-2-5-11-22)21-26(27(25)33)29(35)32-18-9-15-24(16-19-32)23-13-6-3-7-14-23/h2-7,10-11,13-14,20-21,24H,8-9,12,15-19H2,1H3,(H,30,34)
• InChIKey: WOWIAEMAYSWQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-methyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.433355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0618887
• LogD (pH = 7.4): 4.0618896
• Log P: 4.0618896
• 摩尔折射率: 138.7494 cm^3
• 极化性: 52.840446 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7