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

• ChemBase编号: 189950
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,28H,5,8,11H2,1H3,(H,25,26)
• InChIKey: YDUSZVVGYGBKDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245860
• PubChem CID: 16397395

理论计算性质

• Acid pKa: 3.6039314
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.1207274
• LogD (pH = 7.4): -2.2967095
• Log P: 1.7950938
• 摩尔折射率: 108.1435 cm^3
• 极化性: 41.10656 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 8
• 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