2-({1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}amino)benzoic acid

• ChemBase编号: 221096
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: N1(C(=O)C(=CC1=O)Nc1c(C(=O)O)cccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)C=C(C1=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C21H20N2O6/c1-28-17-8-7-13(11-18(17)29-2)9-10-23-19(24)12-16(20(23)25)22-15-6-4-3-5-14(15)21(26)27/h3-8,11-12,22H,9-10H2,1-2H3,(H,26,27)
• InChIKey: LQXMUZZXJIYIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}amino)benzoic acid
• IUPAC传统名: 2-({1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl}amino)benzoic acid

登记号

• PubChem SID: 164277006
• PubChem CID: 16647958

理论计算性质

• Acid pKa: 3.7811954
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7884285
• LogD (pH = 7.4): -0.762443
• Log P: 2.5087922
• 摩尔折射率: 107.7562 cm^3
• 极化性: 39.837463 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