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

• ChemBase编号: 324473
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O3/c1-5-23-20(27)17-11-25(10-13(2)3)12-18(19(17)26)21(28)24-14(4)15-6-8-16(22)9-7-15/h6-9,11-14H,5,10H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: SALLMINVVDHAOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5496135
• LogD (pH = 7.4): 2.5496135
• Log P: 2.549614
• 摩尔折射率: 106.2381 cm^3
• 极化性: 40.04935 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: 1.73
• LOG S: -6.07
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5