3-(1-ethyl-1H-indol-3-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 199948
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CC)CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C21H20N2O3/c1-3-22-13-18(16-6-4-5-7-19(16)22)17-12-20(24)23(21(17)25)14-8-10-15(26-2)11-9-14/h4-11,13,17H,3,12H2,1-2H3
• InChIKey: ODLNOMCXHPXZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-indol-3-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(1-ethylindol-3-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164255858
• PubChem CID: 5132819

理论计算性质

• Acid pKa: 16.044102
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.086528
• LogD (pH = 7.4): 3.086528
• Log P: 3.086528
• 摩尔折射率: 98.8202 cm^3
• 极化性: 39.146214 Å^3
• 极化表面积: 51.54 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