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

• ChemBase编号: 499171
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1c(OC)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2ccccc2OC)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-4-19(2)29-17-21(25(31)27-14-13-20-11-7-8-12-23(20)33-3)24(30)22(18-29)26(32)28-15-9-5-6-10-16-28/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3,(H,27,31)
• InChIKey: KAEVQOJRLQGWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3347309
• LogD (pH = 7.4): 3.334732
• Log P: 3.334732
• 摩尔折射率: 129.6594 cm^3
• 极化性: 49.52365 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.77
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6