(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase编号: 225448
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)OC)/CC1=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)C(=O)C)cc(c1O)OC
• InChI: InChI=1S/C21H19NO6/c1-12(23)14-4-6-16(7-5-14)22-19(24)11-15(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3/b15-8+
• InChIKey: OMUYONJZLOZFKO-OVCLIPMQSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC传统名: (3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164281358
• PubChem CID: 56763649

理论计算性质

• Acid pKa: 9.27563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8812741
• LogD (pH = 7.4): 1.8756466
• Log P: 1.8813492
• 摩尔折射率: 102.4122 cm^3
• 极化性: 38.906376 Å^3
• 极化表面积: 93.14 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