3-ethyl-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 112716
• 分子式: C12H11NO2
• 平均质量: 201.22124
• 单一同位素质量: 201.0789786
• SMILES: CCC1=C(C(=O)NC1=O)c1ccccc1
• Canonical SMILES: CCC1=C(C(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-2-9-10(12(15)13-11(9)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14,15)
• InChIKey: HGUQFTHQSQFUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-ethyl-4-phenyl-1H-pyrrole-2,5-dione
• 别名: 2-PHENYL ETHYL MALEIMIDE

登记号

• PubChem SID: 162106879
• PubChem CID: 25022050

理论计算性质

• Acid pKa: 10.121954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8722938
• LogD (pH = 7.4): 1.8714904
• Log P: 1.8723041
• 摩尔折射率: 56.7616 cm^3
• 极化性: 21.750658 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05225475

MP Biomedicals Rare Chemical collection