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

• ChemBase编号: 190321
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)c1ccc(C(=O)O)cc1)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1C(=C(C(=O)N1c1ccc(cc1)C(=O)O)O)C(=O)C
• InChI: InChI=1S/C20H17NO6/c1-11(22)16-17(12-5-9-15(27-2)10-6-12)21(19(24)18(16)23)14-7-3-13(4-8-14)20(25)26/h3-10,17,23H,1-2H3,(H,25,26)
• InChIKey: PHLFNHVHYKBKEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246231
• PubChem CID: 3718892

理论计算性质

• Acid pKa: 3.8640623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53518224
• LogD (pH = 7.4): -3.9426003
• Log P: 1.9859297
• 摩尔折射率: 97.3914 cm^3
• 极化性: 36.778065 Å^3
• 极化表面积: 104.14 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