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

• ChemBase编号: 190355
• 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)c1cc(C(=O)O)ccc1)O)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)OC)C1C(=C(C(=O)N1c1cccc(c1)C(=O)O)O)C(=O)C
• InChI: InChI=1S/C21H19NO7/c1-11(23)17-18(15-8-7-14(28-2)10-16(15)29-3)22(20(25)19(17)24)13-6-4-5-12(9-13)21(26)27/h4-10,18,24H,1-3H3,(H,26,27)
• InChIKey: LJBCVRCSCRWFNO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246265
• PubChem CID: 3746681

理论计算性质

• Acid pKa: 3.7096117
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9765025
• LogD (pH = 7.4): -4.2980776
• Log P: 1.8282584
• 摩尔折射率: 103.8546 cm^3
• 极化性: 39.322323 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