2-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamido]-N,N-dimethylpropanamide

• ChemBase编号: 485887
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C(C(=O)N(C)C)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C14H21N3O4/c1-10(13(19)15(2)3)16(4)12(18)9-17-8-6-7-11(21-5)14(17)20/h6-8,10H,9H2,1-5H3
• InChIKey: MCOYRBGUAWPSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamido]-N,N-dimethylpropanamide
• IUPAC传统名: 2-[2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamido]-N,N-dimethylpropanamide
• 别名: N~2~-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• Acid pKa: 16.203629
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0879091
• LogD (pH = 7.4): -1.0879091
• Log P: -1.0879091
• 摩尔折射率: 79.5549 cm^3
• 极化性: 29.69085 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.01
• LOG S: -1.8
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5