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

• ChemBase编号: 489777
• 分子式: C25H29F4N3O3
• 平均质量: 495.5096728
• 单一同位素质量: 495.21450468
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1c(cc(C(F)(F)F)cc1)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc(cc2F)C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H29F4N3O3/c1-3-16(2)32-14-19(22(33)20(15-32)24(35)31-10-6-4-5-7-11-31)23(34)30-13-17-8-9-18(12-21(17)26)25(27,28)29/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3,(H,30,34)
• InChIKey: VYLJURMSDARLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-[2-fluoro-4-(trifluoromethyl)benzyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.276742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2242913
• LogD (pH = 7.4): 4.224292
• Log P: 4.2242923
• 摩尔折射率: 124.6313 cm^3
• 极化性: 45.990067 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: 3.13
• LOG S: -7.13
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5