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

• ChemBase编号: 225046
• 分子式: C20H17NO7
• 平均质量: 383.35148
• 单一同位素质量: 383.10050189
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/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)O
• InChI: InChI=1S/C20H17NO7/c1-11(22)28-15-5-3-14(4-6-15)21-18(24)10-13(20(21)26)7-12-8-16(23)19(25)17(9-12)27-2/h3-9,23,25H,10H2,1-2H3/b13-7+
• InChIKey: BQQFXFKFFSCIOS-NTUHNPAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280956
• PubChem CID: 52905642

理论计算性质

• Acid pKa: 9.423297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.785014
• LogD (pH = 7.4): 1.7810005
• Log P: 1.7850686
• 摩尔折射率: 98.6595 cm^3
• 极化性: 37.729454 Å^3
• 极化表面积: 113.37 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