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

• ChemBase编号: 227588
• 分子式: C12H18N2O5
• 平均质量: 270.28172
• 单一同位素质量: 270.12157169
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C12H18N2O5/c1-18-4-3-13-12(17)7-14-6-11(19-2)10(16)5-9(14)8-15/h5-6,15H,3-4,7-8H2,1-2H3,(H,13,17)
• InChIKey: OCEGFHWFTPHAQJ-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-methoxyethyl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(2-methoxyethyl)acetamide

登记号

• PubChem SID: 164283498
• PubChem CID: 16853213

理论计算性质

• Acid pKa: 14.672875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4742935
• LogD (pH = 7.4): -1.4742934
• Log P: -1.4742934
• 摩尔折射率: 70.8395 cm^3
• 极化性: 26.156404 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 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