5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 758182
• 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)CC(C)C)C(=O)NCCCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCCc2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O3/c1-20(2)17-28-18-22(25(31)27-14-10-13-21-11-6-5-7-12-21)24(30)23(19-28)26(32)29-15-8-3-4-9-16-29/h5-7,11-12,18-20H,3-4,8-10,13-17H2,1-2H3,(H,27,31)
• InChIKey: SGDWXRGUEZNGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.547567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8853686
• LogD (pH = 7.4): 3.8853698
• Log P: 3.8853698
• 摩尔折射率: 127.85 cm^3
• 极化性: 48.84422 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.37
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7