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

• ChemBase编号: 446547
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(Cl)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1Cl)C(C)C)C)C
• InChI: InChI=1S/C22H28ClN3O3/c1-14(2)11-25(5)22(29)18-13-26(15(3)4)12-17(20(18)27)21(28)24-10-16-8-6-7-9-19(16)23/h6-9,12-15H,10-11H2,1-5H3,(H,24,28)
• InChIKey: CPQFDKVIYQOHAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.234632
• LogD (pH = 7.4): 3.2346327
• Log P: 3.2346327
• 摩尔折射率: 115.7232 cm^3
• 极化性: 44.08688 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.0
• LOG S: -5.9
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5