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

• ChemBase编号: 754049
• 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)NCc1c(F)cccc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccccc2F)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H26FN3O3/c1-13(2)10-25-11-16(19(26)17(12-25)21(28)24-14(3)4)20(27)23-9-15-7-5-6-8-18(15)22/h5-8,11-14H,9-10H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: WUZLCJCKCRGNAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.262277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5496135
• LogD (pH = 7.4): 2.5496137
• Log P: 2.549614
• 摩尔折射率: 106.2381 cm^3
• 极化性: 40.049633 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: -5.94
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5