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

• ChemBase编号: 847216
• 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(c2sccc2)CC)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33N3O3S/c1-4-20(21-10-9-13-31-21)25-23(29)18-15-26(14-17(2)3)16-19(22(18)28)24(30)27-11-7-5-6-8-12-27/h9-10,13,15-17,20H,4-8,11-12,14H2,1-3H3,(H,25,29)
• InChIKey: OEVJONRYEJMPTI-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-2-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[1-(thiophen-2-yl)propyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[1-(2-thienyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.574429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0041175
• LogD (pH = 7.4): 4.0041184
• Log P: 4.0041184
• 摩尔折射率: 124.3267 cm^3
• 极化性: 47.50761 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: 2.68
• LOG S: -5.89
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5