(3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

• ChemBase编号: 225052
• 分子式: C19H15NO7
• 平均质量: 369.3249
• 单一同位素质量: 369.08485183
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)c2ccc3c(c2)OCO3)cc(c1O)O
• InChI: InChI=1S/C19H15NO7/c1-25-16-6-10(5-13(21)18(16)23)4-11-7-17(22)20(19(11)24)12-2-3-14-15(8-12)27-9-26-14/h2-6,8,21,23H,7,9H2,1H3/b11-4+
• InChIKey: BWMXNPHWGKCZDZ-NYYWCZLTSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
• IUPAC传统名: (3E)-1-(2H-1,3-benzodioxol-5-yl)-3-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164280962
• PubChem CID: 52905649

理论计算性质

• Acid pKa: 9.423297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8009866
• LogD (pH = 7.4): 1.796973
• Log P: 1.8010411
• 摩尔折射率: 93.294 cm^3
• 极化性: 35.785225 Å^3
• 极化表面积: 105.53 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