5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 319921
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-15(2)12-22-13-16(19(25)21-8-11-27-3)18(24)17(14-22)20(26)23-9-6-4-5-7-10-23/h13-15H,4-12H2,1-3H3,(H,21,25)
• InChIKey: YRHQQOCWODOTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[2-(methylthio)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2200348
• LogD (pH = 7.4): 2.2200358
• Log P: 2.2200358
• 摩尔折射率: 111.0073 cm^3
• 极化性: 42.32329 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: 1.05
• LOG S: -4.84
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5