N-{4-[(3E)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]phenyl}acetamide

• ChemBase编号: 225310
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)OC)/CC1=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc(cc2)NC(=O)C)cc(c1O)OC
• InChI: InChI=1S/C21H20N2O6/c1-12(24)22-15-4-6-16(7-5-15)23-19(25)11-14(21(23)27)8-13-9-17(28-2)20(26)18(10-13)29-3/h4-10,26H,11H2,1-3H3,(H,22,24)/b14-8+
• InChIKey: OQUJIMQZRWCGIH-RIYZIHGNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281220
• PubChem CID: 56763524

理论计算性质

• LogD (pH = 5.5): 1.5613368
• LogD (pH = 7.4): 1.5557094
• Log P: 1.5614121
• 摩尔折射率: 106.8724 cm^3
• 极化性: 40.06556 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.275625
• 质子受体: 6
• 质子供体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds