N3-methyl-1-(3-methylbutyl)-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 569737
• 分子式: C21H24F3N3O4
• 平均质量: 439.4281696
• 单一同位素质量: 439.17189092
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-13(2)8-9-27-11-16(19(29)25-3)18(28)17(12-27)20(30)26-10-14-4-6-15(7-5-14)31-21(22,23)24/h4-7,11-13H,8-10H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: XWXJLYJNVQMODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-1-(3-methylbutyl)-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-1-(3-methylbutyl)-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-methyl-1-(3-methylbutyl)-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.592783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4312553
• LogD (pH = 7.4): 3.4312553
• Log P: 3.4312556
• 摩尔折射率: 104.6026 cm^3
• 极化性: 40.38822 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -6.84
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7