2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 225110
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NCC(C)C)OC
• InChI: InChI=1S/C13H20N2O4/c1-9(2)5-14-13(18)7-15-6-12(19-3)11(17)4-10(15)8-16/h4,6,9,16H,5,7-8H2,1-3H3,(H,14,18)
• InChIKey: WOQYVMGBAHCFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164281020
• PubChem CID: 56698847

理论计算性质

• Acid pKa: 14.73655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18301475
• LogD (pH = 7.4): -0.1830147
• Log P: -0.18301469
• 摩尔折射率: 73.5402 cm^3
• 极化性: 27.24492 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds