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

• ChemBase编号: 225411
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)Cc2ccccc2)cc(c1O)O
• InChI: InChI=1S/C19H17NO5/c1-25-16-9-13(8-15(21)18(16)23)7-14-10-17(22)20(19(14)24)11-12-5-3-2-4-6-12/h2-9,21,23H,10-11H2,1H3/b14-7+
• InChIKey: CKLSIXOSXKZFIB-VGOFMYFVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281321
• PubChem CID: 56763614

理论计算性质

• Acid pKa: 9.423711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.244271
• LogD (pH = 7.4): 2.2402582
• Log P: 2.2443223
• 摩尔折射率: 92.3621 cm^3
• 极化性: 35.09858 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 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