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

• ChemBase编号: 644669
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)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)C1CCCC1)C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)13-27(3)24(31)20-15-28(18-9-5-6-10-18)14-19(22(20)29)23(30)26-12-17-8-4-7-11-21(17)25/h4,7-8,11,14-16,18H,5-6,9-10,12-13H2,1-3H3,(H,26,30)
• InChIKey: QZVOWOHHIUQGRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8159509
• LogD (pH = 7.4): 3.8159516
• Log P: 3.8159516
• 摩尔折射率: 122.969 cm^3
• 极化性: 47.039417 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: 2.63
• LOG S: -6.66
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6