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

• ChemBase编号: 192400
• 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(C1c1cc(c(cc1)OC)OC)c1ccc(C(=O)O)cc1)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1OC)C1C(=C(C(=O)N1c1ccc(cc1)C(=O)O)O)C(=O)C
• InChI: InChI=1S/C21H19NO7/c1-11(23)17-18(13-6-9-15(28-2)16(10-13)29-3)22(20(25)19(17)24)14-7-4-12(5-8-14)21(26)27/h4-10,18,24H,1-3H3,(H,26,27)
• InChIKey: PDMQOJQHAOIIAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248310
• PubChem CID: 3825818

理论计算性质

• Acid pKa: 3.8314085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.77303326
• LogD (pH = 7.4): -4.165304
• Log P: 1.8282584
• 摩尔折射率: 103.8546 cm^3
• 极化性: 39.323578 Å^3
• 极化表面积: 113.37 Å^2
• 可自由旋转的化学键: 6
• 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