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

• ChemBase编号: 201061
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C)CC1=O)c1c(O)cccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H16N2O3/c1-20-11-14(12-6-2-3-7-15(12)20)13-10-18(23)21(19(13)24)16-8-4-5-9-17(16)22/h2-9,11,13,22H,10H2,1H3
• InChIKey: FDBJQBVXVGNJGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256971
• PubChem CID: 3778672

理论计算性质

• Acid pKa: 8.287346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.583123
• LogD (pH = 7.4): 2.5312924
• Log P: 2.5838258
• 摩尔折射率: 89.5893 cm^3
• 极化性: 35.38859 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2
• 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