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

• ChemBase编号: 771723
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(c(=O)c(C(=O)NC(Cc2cscc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(Cc2cscc2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H33N3O3S/c1-17(2)13-26-14-20(23(29)25-18(3)12-19-8-11-31-16-19)22(28)21(15-26)24(30)27-9-6-4-5-7-10-27/h8,11,14-18H,4-7,9-10,12-13H2,1-3H3,(H,25,29)
• InChIKey: BAEVEHFDJMNBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.637817
• LogD (pH = 7.4): 3.637818
• Log P: 3.637818
• 摩尔折射率: 124.7736 cm^3
• 极化性: 47.506554 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
• Acid pKa: 15.283107

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.45
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6