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

• ChemBase编号: 193046
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)c1ccc(C(=O)OCC)cc1)O)C(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)C(=C(C1c1ccc(cc1OC)OC)C(=O)C)O
• InChI: InChI=1S/C23H23NO7/c1-5-31-23(28)14-6-8-15(9-7-14)24-20(19(13(2)25)21(26)22(24)27)17-11-10-16(29-3)12-18(17)30-4/h6-12,20,26H,5H2,1-4H3
• InChIKey: ZEWZPYNKPVCLLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248956
• PubChem CID: 4528276

理论计算性质

• Acid pKa: 4.098173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1154361
• LogD (pH = 7.4): -0.5691502
• Log P: 2.5309606
• 摩尔折射率: 113.3723 cm^3
• 极化性: 43.23085 Å^3
• 极化表面积: 102.37 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