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

• ChemBase编号: 823104
• 分子式: C25H23F4N3O3
• 平均质量: 489.4620328
• 单一同位素质量: 489.16755449
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F4N3O3/c1-2-30-23(34)20-14-32(9-8-16-6-4-3-5-7-16)15-21(22(20)33)24(35)31-13-17-10-18(25(27,28)29)12-19(26)11-17/h3-7,10-12,14-15H,2,8-9,13H2,1H3,(H,30,34)(H,31,35)
• InChIKey: SPLKIKBXVSPEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7797182
• LogD (pH = 7.4): 3.779718
• Log P: 3.7797184
• 摩尔折射率: 123.4164 cm^3
• 极化性: 45.161514 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: 2.95
• LOG S: -8.81
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7