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

• ChemBase编号: 225315
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: n1(cc(c(=O)cc1CO)OC)CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)Nc1ccc(cc1)C(=O)OC(C)C)OC
• InChI: InChI=1S/C19H22N2O6/c1-12(2)27-19(25)13-4-6-14(7-5-13)20-18(24)10-21-9-17(26-3)16(23)8-15(21)11-22/h4-9,12,22H,10-11H2,1-3H3,(H,20,24)
• InChIKey: WMMDRSPPSSNXPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281225
• PubChem CID: 56763529

理论计算性质

• Acid pKa: 12.686646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3671105
• LogD (pH = 7.4): 1.3671083
• Log P: 1.3671105
• 摩尔折射率: 102.5471 cm^3
• 极化性: 37.57919 Å^3
• 极化表面积: 105.17 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