4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 190079
• 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)OC)OC)c1ccc(cc1)O)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(c2ccc(cc2)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H19NO6/c1-11(22)17-18(12-4-9-15(26-2)16(10-12)27-3)21(20(25)19(17)24)13-5-7-14(23)8-6-13/h4-10,18,23-24H,1-3H3
• InChIKey: XCMBISBNNFMGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC传统名: 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-5H-pyrrol-2-one

登记号

• PubChem SID: 164245989
• PubChem CID: 3124173

理论计算性质

• Acid pKa: 4.274613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6185996
• LogD (pH = 7.4): -1.1256369
• Log P: 1.8671103
• 摩尔折射率: 98.5793 cm^3
• 极化性: 37.56377 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5
• 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