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

• ChemBase编号: 507692
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-2-29-23(33)20-15-31(12-11-17-7-4-3-5-8-17)16-21(22(20)32)24(34)30-14-18-9-6-10-19(13-18)25(26,27)28/h3-10,13,15-16H,2,11-12,14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: JSASXYUSUXNCNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6370163
• LogD (pH = 7.4): 3.6370163
• Log P: 3.6370165
• 摩尔折射率: 123.2 cm^3
• 极化性: 45.391346 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -8.43
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7