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

• ChemBase编号: 209541
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)CC)CC1=O)c1ccc(cc1)O
• Canonical SMILES: CCn1cc(c2c1cccc2)C1CC(=O)N(C1=O)c1ccc(cc1)O
• InChI: InChI=1S/C20H18N2O3/c1-2-21-12-17(15-5-3-4-6-18(15)21)16-11-19(24)22(20(16)25)13-7-9-14(23)10-8-13/h3-10,12,16,23H,2,11H2,1H3
• InChIKey: OQWHHVYAVSWKJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265451
• PubChem CID: 2988657

理论计算性质

• Acid pKa: 9.01919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9405034
• LogD (pH = 7.4): 2.9303854
• Log P: 2.940634
• 摩尔折射率: 94.3379 cm^3
• 极化性: 37.229515 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