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

• ChemBase编号: 200344
• 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)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H16N2O3/c1-20-11-16(14-7-2-3-8-17(14)20)15-10-18(23)21(19(15)24)12-5-4-6-13(22)9-12/h2-9,11,15,22H,10H2,1H3
• InChIKey: HEMFWWKYRPPEJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256254
• PubChem CID: 2979218

理论计算性质

• Acid pKa: 9.072355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5837104
• LogD (pH = 7.4): 2.5747454
• Log P: 2.5838258
• 摩尔折射率: 89.5893 cm^3
• 极化性: 35.387012 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