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

• ChemBase编号: 225219
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C17H20N2O5/c1-23-14-5-3-12(4-6-14)8-18-17(22)10-19-9-16(24-2)15(21)7-13(19)11-20/h3-7,9,20H,8,10-11H2,1-2H3,(H,18,22)
• InChIKey: BWDYTONPBHWBLH-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164281129
• PubChem CID: 56723765

理论计算性质

• Acid pKa: 14.610781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13948393
• LogD (pH = 7.4): 0.13948396
• Log P: 0.13948399
• 摩尔折射率: 90.8718 cm^3
• 极化性: 33.82046 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