2-[3-benzoyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid

• ChemBase编号: 191282
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)CC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C1N(CC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H19NO7/c1-28-13-8-9-14(15(10-13)29-2)18-17(19(25)12-6-4-3-5-7-12)20(26)21(27)22(18)11-16(23)24/h3-10,18,26H,11H2,1-2H3,(H,23,24)
• InChIKey: SDXPRUMGDADADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzoyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid
• IUPAC传统名: [3-benzoyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

登记号

• PubChem SID: 164247192
• PubChem CID: 11836048

理论计算性质

• Acid pKa: 3.231824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.85945034
• LogD (pH = 7.4): -2.8164494
• Log P: 1.415314
• 摩尔折射率: 103.1714 cm^3
• 极化性: 39.343327 Å^3
• 极化表面积: 113.37 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