1-(3-hydroxyphenyl)-3-(1-propyl-1H-indol-3-yl)pyrrolidine-2,5-dione

• ChemBase编号: 208781
• 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)CCC)CC1=O)c1cc(O)ccc1
• Canonical SMILES: CCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1cccc(c1)O
• InChI: InChI=1S/C21H20N2O3/c1-2-10-22-13-18(16-8-3-4-9-19(16)22)17-12-20(25)23(21(17)26)14-6-5-7-15(24)11-14/h3-9,11,13,17,24H,2,10,12H2,1H3
• InChIKey: GVHATQAQUAWQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-3-(1-propyl-1H-indol-3-yl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-(3-hydroxyphenyl)-3-(1-propylindol-3-yl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164264691
• PubChem CID: 2989512

理论计算性质

• Acid pKa: 9.072355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4630408
• LogD (pH = 7.4): 3.4540756
• Log P: 3.4631562
• 摩尔折射率: 98.8619 cm^3
• 极化性: 39.074146 Å^3
• 极化表面积: 62.54 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