N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-N5-{[3-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 849443
• 分子式: C23H28F3N3O4
• 平均质量: 467.4813296
• 单一同位素质量: 467.20319105
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)OC(F)(F)F)C(C)C)C)C
• InChI: InChI=1S/C23H28F3N3O4/c1-14(2)11-28(5)22(32)19-13-29(15(3)4)12-18(20(19)30)21(31)27-10-16-7-6-8-17(9-16)33-23(24,25)26/h6-9,12-15H,10-11H2,1-5H3,(H,27,31)
• InChIKey: PXRZZIMYALGKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-N5-{[3-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-isopropyl-N-methyl-4-oxo-N'-[3-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.710336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.061699
• LogD (pH = 7.4): 4.0616994
• Log P: 4.0616994
• 摩尔折射率: 113.9887 cm^3
• 极化性: 44.025845 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.31
• LOG S: -6.59
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6