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

• ChemBase编号: 225113
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: N1(C(=O)/C(=C/c2cc(c(cc2)O)OC)/CC1=O)CCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-25-18-12-15(7-8-17(18)22)11-16-13-19(23)21(20(16)24)10-9-14-5-3-2-4-6-14/h2-8,11-12,22H,9-10,13H2,1H3/b16-11+
• InChIKey: YYEOPBQYBHCFNZ-LFIBNONCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281023
• PubChem CID: 56723682

理论计算性质

• Acid pKa: 9.856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8365297
• LogD (pH = 7.4): 2.8350418
• Log P: 2.8365488
• 摩尔折射率: 95.1362 cm^3
• 极化性: 36.317944 Å^3
• 极化表面积: 66.84 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