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

• ChemBase编号: 668119
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-4-22-19(26)15-11-24(10-13(2)3)12-16(18(15)25)20(27)23-9-14-7-5-6-8-17(14)21/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: XDSDAYUORPVPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.261179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1330385
• LogD (pH = 7.4): 2.1330388
• Log P: 2.1330388
• 摩尔折射率: 101.8193 cm^3
• 极化性: 38.215626 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: 1.42
• LOG S: -5.68
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5