ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase编号: 191621
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(O)C(=O)N(C1c1ccc(c(c1)OC)O)c1ccccc1
• InChI: InChI=1S/C20H19NO6/c1-3-27-20(25)16-17(12-9-10-14(22)15(11-12)26-2)21(19(24)18(16)23)13-7-5-4-6-8-13/h4-11,17,22-23H,3H2,1-2H3
• InChIKey: KBAVFIYUOKRVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate

登记号

• PubChem SID: 164247531
• PubChem CID: 54676091

理论计算性质

• Acid pKa: 3.5878835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52408135
• LogD (pH = 7.4): -0.9173454
• Log P: 2.4311912
• 摩尔折射率: 98.0827 cm^3
• 极化性: 37.58065 Å^3
• 极化表面积: 96.3 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: Rare Derivatives of Natural Compounds