4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase编号: 225280
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)OC)/CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)OC(=O)C)cc(c1O)OC
• InChI: InChI=1S/C21H19NO7/c1-12(23)29-16-6-4-15(5-7-16)22-19(24)11-14(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3/b14-8+
• InChIKey: KOXYHBNITZAOAZ-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC传统名: 4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl acetate

登记号

• PubChem SID: 164281190
• PubChem CID: 56763494

理论计算性质

• Acid pKa: 9.275631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9308873
• LogD (pH = 7.4): 1.92526
• Log P: 1.9309627
• 摩尔折射率: 103.1418 cm^3
• 极化性: 39.629116 Å^3
• 极化表面积: 102.37 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: Derivatives & analogs of Natural Compounds