4-acetyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase编号: 192622
• 分子式: C14H15NO5
• 平均质量: 277.2726
• 单一同位素质量: 277.09502259
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)C)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(C)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C14H15NO5/c1-7(16)11-12(15(2)14(19)13(11)18)8-4-5-9(17)10(6-8)20-3/h4-6,12,17-18H,1-3H3
• InChIKey: IOOKJMQJRQKTAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248532
• PubChem CID: 3407905

理论计算性质

• Acid pKa: 6.791884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3451971
• LogD (pH = 7.4): -0.33751008
• Log P: 0.36682302
• 摩尔折射率: 72.3385 cm^3
• 极化性: 27.336027 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 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