methyl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamido}benzoate

• ChemBase编号: 225081
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cn1cc(OC)c(=O)cc1CO
• InChI: InChI=1S/C17H18N2O6/c1-24-15-8-19(13(10-20)7-14(15)21)9-16(22)18-12-5-3-11(4-6-12)17(23)25-2/h3-8,20H,9-10H2,1-2H3,(H,18,22)
• InChIKey: RBDJCGQUVDKANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxo-1,4-dihydropyridin-1-yl]acetamido}benzoate
• IUPAC传统名: methyl 4-{2-[2-(hydroxymethyl)-5-methoxy-4-oxopyridin-1-yl]acetamido}benzoate

登记号

• PubChem SID: 164280991
• PubChem CID: 16853178

理论计算性质

• Acid pKa: 12.688186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59372747
• LogD (pH = 7.4): 0.5937254
• Log P: 0.5937275
• 摩尔折射率: 93.3797 cm^3
• 极化性: 33.920177 Å^3
• 极化表面积: 105.17 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