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

• ChemBase编号: 576341
• 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)C(CC)C)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccccc2C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30F3N3O3/c1-3-17(2)31-15-19(22(32)20(16-31)24(34)30-12-8-4-5-9-13-30)23(33)29-14-18-10-6-7-11-21(18)25(26,27)28/h6-7,10-11,15-17H,3-5,8-9,12-14H2,1-2H3,(H,29,33)
• InChIKey: KJMHQDPBFVWIMV-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-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-4-oxo-1-(sec-butyl)-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[2-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.844125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0815897
• LogD (pH = 7.4): 4.08159
• Log P: 4.0815907
• 摩尔折射率: 124.4149 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: 2.99
• LOG S: -6.32
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5