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

• ChemBase编号: 225524
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N1(C(=O)/C(=C/c2cc(c(c(c2)OC)O)O)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)CCc2ccccc2)cc(c1O)O
• InChI: InChI=1S/C20H19NO5/c1-26-17-11-14(10-16(22)19(17)24)9-15-12-18(23)21(20(15)25)8-7-13-5-3-2-4-6-13/h2-6,9-11,22,24H,7-8,12H2,1H3/b15-9+
• InChIKey: JTFPJIKOWBAXFX-OQLLNIDSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281434
• PubChem CID: 56763714

理论计算性质

• Acid pKa: 9.423723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.532932
• LogD (pH = 7.4): 2.5289195
• Log P: 2.5329835
• 摩尔折射率: 97.1171 cm^3
• 极化性: 36.937546 Å^3
• 极化表面积: 87.07 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