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

• ChemBase编号: 225087
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NC(C)C
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)NC(C)C)OC
• InChI: InChI=1S/C12H18N2O4/c1-8(2)13-12(17)6-14-5-11(18-3)10(16)4-9(14)7-15/h4-5,8,15H,6-7H2,1-3H3,(H,13,17)
• InChIKey: KFHVJRNATPDCRX-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-isopropylacetamide

登记号

• PubChem SID: 164280997
• PubChem CID: 16853211

理论计算性质

• Acid pKa: 14.704122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65393496
• LogD (pH = 7.4): -0.6539349
• Log P: -0.6539349
• 摩尔折射率: 68.9634 cm^3
• 极化性: 25.415436 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 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