5-(azepane-1-carbonyl)-N-(cyclohexylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 328643
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2CCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H37N3O3/c1-18(2)15-26-16-20(23(29)25-14-19-10-6-5-7-11-19)22(28)21(17-26)24(30)27-12-8-3-4-9-13-27/h16-19H,3-15H2,1-2H3,(H,25,29)
• InChIKey: AOGYYEFXNIOWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5419488
• LogD (pH = 7.4): 3.54195
• Log P: 3.54195
• 摩尔折射率: 119.6264 cm^3
• 极化性: 45.891087 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.92
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5