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

• ChemBase编号: 225090
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C18H22N2O5/c1-24-15-5-3-13(4-6-15)7-8-19-18(23)11-20-10-17(25-2)16(22)9-14(20)12-21/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: SVWJVZQTTKITEY-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-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164281000
• PubChem CID: 56723667

理论计算性质

• Acid pKa: 14.686674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4281451
• LogD (pH = 7.4): 0.42814517
• Log P: 0.4281452
• 摩尔折射率: 95.6268 cm^3
• 极化性: 35.65588 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