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

• ChemBase编号: 225293
• 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)OC)/CC1=O)Cc1ccccc1
• Canonical SMILES: COc1cc(/C=C/2\CC(=O)N(C2=O)Cc2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C20H19NO5/c1-25-16-9-14(10-17(26-2)19(16)23)8-15-11-18(22)21(20(15)24)12-13-6-4-3-5-7-13/h3-10,23H,11-12H2,1-2H3/b15-8+
• InChIKey: DMHFSLIKFLAMPJ-OVCLIPMQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281203
• PubChem CID: 56763508

理论计算性质

• Acid pKa: 9.277224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3901443
• LogD (pH = 7.4): 2.3845344
• Log P: 2.3902164
• 摩尔折射率: 96.8444 cm^3
• 极化性: 37.005974 Å^3
• 极化表面积: 76.07 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