N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-N'-(2,4-dimethylphenyl)ethanediamide

• ChemBase编号: 582726
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-10-5-6-14(12(3)7-10)18-16(22)17(23)19-20-13(4)8-11(2)9-15(20)21/h5-9H,1-4H3,(H,18,22)(H,19,23)
• InChIKey: YFCCKWLQEAGRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-N'-(2,4-dimethylphenyl)ethanediamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-N'-(2,4-dimethylphenyl)ethanediamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-N'-(2,4-dimethylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 9.332214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2935288
• LogD (pH = 7.4): 2.2891145
• Log P: 2.2935853
• 摩尔折射率: 91.1669 cm^3
• 极化性: 32.847244 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.36
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3