5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 619535
• 分子式: C25H30F3N3O3
• 平均质量: 477.5192096
• 单一同位素质量: 477.2239265
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccccc2C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30F3N3O3/c1-17(2)14-30-15-19(22(32)20(16-30)24(34)31-11-7-3-4-8-12-31)23(33)29-13-18-9-5-6-10-21(18)25(26,27)28/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,29,33)
• InChIKey: LOQRXAKNKCKSLS-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-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[2-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0299873
• LogD (pH = 7.4): 4.0299883
• Log P: 4.0299883
• 摩尔折射率: 124.4677 cm^3
• 极化性: 46.21532 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: 3.08
• LOG S: -6.53
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5