N-butyl-N-[(4-chlorophenyl)methyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 639769
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N(Cc1ccc(Cl)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(n(c1=O)CC)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-4-6-13-22(14-16-8-10-17(21)11-9-16)19(24)18-12-7-15(3)23(5-2)20(18)25/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: CARWMRPOILEDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-chlorophenyl)methyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(4-chlorophenyl)methyl]-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-butyl-N-(4-chlorobenzyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6794877
• LogD (pH = 7.4): 3.679488
• Log P: 3.679488
• 摩尔折射率: 104.4906 cm^3
• 极化性: 39.173588 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.09
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7