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

• ChemBase编号: 540324
• 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)NCC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H24FN3O3/c1-2-26-23(30)19-15-28(13-12-17-8-4-3-5-9-17)16-20(22(19)29)24(31)27-14-18-10-6-7-11-21(18)25/h3-11,15-16H,2,12-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: SYQHSBSRNQMKAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9018698
• LogD (pH = 7.4): 2.90187
• Log P: 2.90187
• 摩尔折射率: 117.4427 cm^3
• 极化性: 44.023422 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: 2.06
• LOG S: -7.12
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7