N-{2-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 562214
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C12H17N3O3/c1-8-4-5-10(12(18)15(8)3)11(17)14-7-6-13-9(2)16/h4-5H,6-7H2,1-3H3,(H,13,16)(H,14,17)
• InChIKey: IIBTUKCXDAWIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(1,6-dimethyl-2-oxopyridin-3-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.115122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5315502
• LogD (pH = 7.4): -1.53155
• Log P: -1.5315499
• 摩尔折射率: 68.9479 cm^3
• 极化性: 25.298763 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.78
• LOG S: -0.82
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4