N3-[2-(4-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 676432
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1ccc(F)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccc(cc2)F)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H28FN3O3/c1-14(2)11-26-12-18(20(27)19(13-26)22(29)25-15(3)4)21(28)24-10-9-16-5-7-17(23)8-6-16/h5-8,12-15H,9-11H2,1-4H3,(H,24,28)(H,25,29)
• InChIKey: XYZBCWXIGJHDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(4-fluorophenyl)ethyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.661889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8382747
• LogD (pH = 7.4): 2.838275
• Log P: 2.8382752
• 摩尔折射率: 110.9931 cm^3
• 极化性: 41.886738 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: 1.86
• LOG S: -6.56
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6