2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 820530
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1sccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C14H16N2O3S/c1-15(9-11-5-4-8-20-11)13(17)10-16-7-3-6-12(19-2)14(16)18/h3-8H,9-10H2,1-2H3
• InChIKey: HJTPSPLFKGCDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.270393
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8622883
• LogD (pH = 7.4): 0.8622883
• Log P: 0.8622883
• 摩尔折射率: 78.8633 cm^3
• 极化性: 29.338982 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.94
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5