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

• ChemBase编号: 562590
• 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)C(CC)C)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cccc(c2)OC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30F3N3O4/c1-3-17(2)31-15-20(22(32)21(16-31)24(34)30-11-6-4-5-7-12-30)23(33)29-14-18-9-8-10-19(13-18)35-25(26,27)28/h8-10,13,15-17H,3-7,11-12,14H2,1-2H3,(H,29,33)
• InChIKey: QOZCKEAPKCTPBT-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-{[3-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-4-oxo-1-(sec-butyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-4-oxo-N-[3-(trifluoromethoxy)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.744842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6348524
• LogD (pH = 7.4): 4.6348534
• Log P: 4.634854
• 摩尔折射率: 121.5115 cm^3
• 极化性: 46.963352 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: 3.14
• LOG S: -6.57
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6