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

• ChemBase编号: 388585
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1COCC1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1COCC1)C
• InChI: InChI=1S/C14H20N2O4/c1-15(8-11-5-7-20-10-11)13(17)9-16-6-3-4-12(19-2)14(16)18/h3-4,6,11H,5,7-10H2,1-2H3
• InChIKey: FMPWABQIDILOBQ-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-(oxolan-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-(oxolan-3-ylmethyl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.321838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7562913
• LogD (pH = 7.4): -0.7562913
• Log P: -0.7562913
• 摩尔折射率: 75.9545 cm^3
• 极化性: 28.43075 Å^3
• 极化表面积: 59.08 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: -0.84
• LOG S: -1.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5