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

• ChemBase编号: 703512
• 分子式: C25H30F3N3O4
• 平均质量: 493.5186096
• 单一同位素质量: 493.21884112
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccc(cc2)OC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30F3N3O4/c1-17(2)14-30-15-20(22(32)21(16-30)24(34)31-11-5-3-4-6-12-31)23(33)29-13-18-7-9-19(10-8-18)35-25(26,27)28/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,29,33)
• InChIKey: GOUHUBQDXUOZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7448435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5832505
• LogD (pH = 7.4): 4.583251
• Log P: 4.5832515
• 摩尔折射率: 121.5643 cm^3
• 极化性: 46.96332 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.88
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6