2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]-N-(6-methoxypyridin-3-yl)acetamide

• ChemBase编号: 225386
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C15H17N3O5/c1-22-13-7-18(11(9-19)5-12(13)20)8-14(21)17-10-3-4-15(23-2)16-6-10/h3-7,19H,8-9H2,1-2H3,(H,17,21)
• InChIKey: VBYYDCONWJYXFT-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-(6-methoxypyridin-3-yl)acetamide
• IUPAC传统名: 2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]-N-(6-methoxypyridin-3-yl)acetamide

登记号

• PubChem SID: 164281296
• PubChem CID: 56763591

理论计算性质

• Acid pKa: 12.471677
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.19078591
• LogD (pH = 7.4): -0.190641
• Log P: -0.19063558
• 摩尔折射率: 85.9742 cm^3
• 极化性: 31.128075 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 6
• 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