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

• ChemBase编号: 680661
• 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)C(CC)C)C(=O)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-3-17(2)26-15-19(22(28)24-11-10-18-9-8-14-30-18)21(27)20(16-26)23(29)25-12-6-4-5-7-13-25/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,24,28)
• InChIKey: FAXVBZAKCNLLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.350977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4052837
• LogD (pH = 7.4): 3.4052846
• Log P: 3.4052846
• 摩尔折射率: 120.1965 cm^3
• 极化性: 45.67043 Å^3

Provided by Chembridge

• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.78