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

• ChemBase编号: 699483
• 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)CC(C)C)C(=O)NCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-4-25-19(29)16-11-27(10-13(2)3)12-17(18(16)28)20(30)26-9-14-5-7-15(8-6-14)31-21(22,23)24/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: HARUSIPXEJLURC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.590465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4214482
• LogD (pH = 7.4): 3.4214482
• Log P: 3.4214485
• 摩尔折射率: 104.6732 cm^3

Provided by Chembridge

• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -6.65