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

• ChemBase编号: 423188
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-17(2)14-25-15-19(22(28)24-10-9-18-8-7-13-30-18)21(27)20(16-25)23(29)26-11-5-3-4-6-12-26/h7-8,13,15-17H,3-6,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: CQWJPQDAISIGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3536813
• LogD (pH = 7.4): 3.3536823
• Log P: 3.3536825
• 摩尔折射率: 120.2493 cm^3
• 极化性: 45.67043 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: 1.97
• LOG S: -6.08
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6