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

• ChemBase编号: 559293
• 分子式: C25H32ClN3O3
• 平均质量: 457.99288
• 单一同位素质量: 457.21321958
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1ccc(Cl)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2ccc(cc2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32ClN3O3/c1-3-18(2)29-16-21(24(31)27-13-12-19-8-10-20(26)11-9-19)23(30)22(17-29)25(32)28-14-6-4-5-7-15-28/h8-11,16-18H,3-7,12-15H2,1-2H3,(H,27,31)
• InChIKey: KUGYGHALLQHAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.096447
• LogD (pH = 7.4): 4.096448
• Log P: 4.096448
• 摩尔折射率: 128.001 cm^3
• 极化性: 48.874905 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: 2.95
• LOG S: -6.61
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6