N3-[1-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 553042
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C24H24FN3O3/c1-16(18-8-10-19(25)11-9-18)27-24(31)21-15-28(13-12-17-6-4-3-5-7-17)14-20(22(21)29)23(30)26-2/h3-11,14-16H,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: NJPSKODZIONFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9616368
• LogD (pH = 7.4): 2.9616368
• Log P: 2.961637
• 摩尔折射率: 117.1129 cm^3
• 极化性: 44.023136 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -6.99
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7