1-(4-hydroxyphenyl)-3-[1-(propan-2-yl)-1H-indol-3-yl]pyrrolidine-2,5-dione

• ChemBase编号: 220329
• 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)C(C)C)CC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C21H20N2O3/c1-13(2)22-12-18(16-5-3-4-6-19(16)22)17-11-20(25)23(21(17)26)14-7-9-15(24)10-8-14/h3-10,12-13,17,24H,11H2,1-2H3
• InChIKey: LQKQXXXHJQJHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-3-[1-(propan-2-yl)-1H-indol-3-yl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-(4-hydroxyphenyl)-3-(1-isopropylindol-3-yl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164276239
• PubChem CID: 17572152

理论计算性质

• Acid pKa: 9.01919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3570783
• LogD (pH = 7.4): 3.3469603
• Log P: 3.357209
• 摩尔折射率: 98.7567 cm^3
• 极化性: 39.073162 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3
• 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