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

• ChemBase编号: 515928
• 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)NC(c1c(Cl)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccccc1Cl)C)C1CCCC1)CC
• InChI: InChI=1S/C24H30ClN3O3/c1-4-27(5-2)24(31)20-15-28(17-10-6-7-11-17)14-19(22(20)29)23(30)26-16(3)18-12-8-9-13-21(18)25/h8-9,12-17H,4-7,10-11H2,1-3H3,(H,26,30)
• InChIKey: ZUOBXRZXBFUVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7018387
• LogD (pH = 7.4): 3.701839
• Log P: 3.7018394
• 摩尔折射率: 123.1408 cm^3
• 极化性: 47.03936 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: 2.54
• LOG S: -6.37
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5