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

• ChemBase编号: 401073
• 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)C(CC)C)C(=O)NCC)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1OC(F)(F)F)C(CC)C
• InChI: InChI=1S/C21H24F3N3O4/c1-4-13(3)27-11-15(19(29)25-5-2)18(28)16(12-27)20(30)26-10-14-8-6-7-9-17(14)31-21(22,23)24/h6-9,11-13H,4-5,10H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: RNCVGZVSWBOOQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.582585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4730504
• LogD (pH = 7.4): 3.4730504
• Log P: 3.4730506
• 摩尔折射率: 104.6204 cm^3
• 极化性: 40.388443 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: 2.22
• LOG S: -6.96
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6