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

• ChemBase编号: 225222
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: N1(C(=O)/C(=C/c2cc(c(cc2)O)OC)/CC1=O)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C19H17NO4/c1-24-17-10-14(7-8-16(17)21)9-15-11-18(22)20(19(15)23)12-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3/b15-9+
• InChIKey: OZMZWURROSXPNR-OQLLNIDSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281132
• PubChem CID: 56723767

理论计算性质

• Acid pKa: 9.855952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5478687
• LogD (pH = 7.4): 2.5463805
• Log P: 2.5478876
• 摩尔折射率: 90.3812 cm^3
• 极化性: 34.47573 Å^3
• 极化表面积: 66.84 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