5-(azepane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 627548
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C28H32N4O3/c1-21-9-11-22(12-10-21)18-30-27(34)24-19-31(17-13-23-8-4-5-14-29-23)20-25(26(24)33)28(35)32-15-6-2-3-7-16-32/h4-5,8-12,14,19-20H,2-3,6-7,13,15-18H2,1H3,(H,30,34)
• InChIKey: LBMOFUPUMVKPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2141123
• LogD (pH = 7.4): 3.2461185
• Log P: 3.2465434
• 摩尔折射率: 136.4239 cm^3
• 极化性: 51.85946 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -7.12
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7