5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 642428
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)N(CCc1ccccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)N(CCc2ccccc2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O3/c1-4-20(2)29-18-22(25(31)27(3)17-14-21-12-8-7-9-13-21)24(30)23(19-29)26(32)28-15-10-5-6-11-16-28/h7-9,12-13,18-20H,4-6,10-11,14-17H2,1-3H3
• InChIKey: OGMXJORKSYFVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-methyl-4-oxo-N-(2-phenylethyl)-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7160783
• LogD (pH = 7.4): 3.7160792
• Log P: 3.7160792
• 摩尔折射率: 128.0929 cm^3
• 极化性: 48.844048 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.16
• LOG S: -5.18
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6