3-(1-butyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 210105
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CCCC)CC1=O)c1ccc(cc1)O
• Canonical SMILES: CCCCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1ccc(cc1)O
• InChI: InChI=1S/C22H22N2O3/c1-2-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(26)24(22(18)27)15-8-10-16(25)11-9-15/h4-11,14,18,25H,2-3,12-13H2,1H3
• InChIKey: XRRHRAJVEMBJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-indol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(1-butylindol-3-yl)-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164266015
• PubChem CID: 4836249

理论计算性质

• Acid pKa: 9.01919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9075944
• LogD (pH = 7.4): 3.8974764
• Log P: 3.9077249
• 摩尔折射率: 103.4629 cm^3
• 极化性: 40.917377 Å^3
• 极化表面积: 62.54 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