2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(3-methoxypropyl)acetamide

• ChemBase编号: 225413
• 分子式: C13H20N2O5
• 平均质量: 284.3083
• 单一同位素质量: 284.13722175
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C13H20N2O5/c1-19-5-3-4-14-13(18)8-15-7-12(20-2)11(17)6-10(15)9-16/h6-7,16H,3-5,8-9H2,1-2H3,(H,14,18)
• InChIKey: UUVFFXMUQJSJPW-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-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164281323
• PubChem CID: 56763615

理论计算性质

• Acid pKa: 14.712107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4143337
• LogD (pH = 7.4): -1.4143337
• Log P: -1.4143336
• 摩尔折射率: 75.7049 cm^3
• 极化性: 27.981096 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 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