4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid

• ChemBase编号: 191673
• 分子式: C20H17NO7
• 平均质量: 383.35148
• 单一同位素质量: 383.10050189
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)c1ccc(C(=O)O)cc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(c2ccc(cc2)C(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H17NO7/c1-10(22)16-17(12-5-8-14(23)15(9-12)28-2)21(19(25)18(16)24)13-6-3-11(4-7-13)20(26)27/h3-9,17,23-24H,1-2H3,(H,26,27)
• InChIKey: QRTXWQOTMPUKFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247583
• PubChem CID: 3844320

理论计算性质

• Acid pKa: 3.8068776
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1168052
• LogD (pH = 7.4): -4.4943795
• Log P: 1.6823643
• 摩尔折射率: 99.3723 cm^3
• 极化性: 37.42547 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 5
• 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