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

• ChemBase编号: 192511
• 分子式: C27H23NO7
• 平均质量: 473.47402
• 单一同位素质量: 473.14745208
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)c1ccc(C(=O)OCC)cc1)O)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(c2ccc(c(c2)OC)O)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-3-35-27(33)17-9-12-19(13-10-17)28-23(18-11-14-20(29)21(15-18)34-2)22(25(31)26(28)32)24(30)16-7-5-4-6-8-16/h4-15,23,29,31H,3H2,1-2H3
• InChIKey: CVYCNRBYABODFN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248421
• PubChem CID: 5913107

理论计算性质

• Acid pKa: 4.0361767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3348627
• LogD (pH = 7.4): 0.6704283
• Log P: 3.80968
• 摩尔折射率: 129.156 cm^3
• 极化性: 49.022896 Å^3
• 极化表面积: 113.37 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: Rare Derivatives of Natural Compounds