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

• ChemBase编号: 789392
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC1(O)CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H37N3O4/c1-3-18(2)27-15-19(22(29)25-17-24(31)11-7-6-8-12-24)21(28)20(16-27)23(30)26-13-9-4-5-10-14-26/h15-16,18,31H,3-14,17H2,1-2H3,(H,25,29)
• InChIKey: VCEBFQZSAPOMEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.512205
• LogD (pH = 7.4): 2.512206
• Log P: 2.512206
• 摩尔折射率: 121.0247 cm^3
• 极化性: 46.524937 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -5.77
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5