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

• ChemBase编号: 517051
• 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)NCCc1ccc(F)cc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O3/c1-26-23(30)20-15-28(14-12-17-5-3-2-4-6-17)16-21(22(20)29)24(31)27-13-11-18-7-9-19(25)10-8-18/h2-10,15-16H,11-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: IWCQQSZNDHTJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(4-fluorophenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(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: 14.609888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.833723
• LogD (pH = 7.4): 2.8337233
• Log P: 2.8337233
• 摩尔折射率: 117.4491 cm^3
• 极化性: 44.02556 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -7.22
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8