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

• ChemBase编号: 191560
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C)CC1=O)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H16N2O2/c1-20-12-16(14-9-5-6-10-17(14)20)15-11-18(22)21(19(15)23)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3
• InChIKey: OMOHNWSTCNNPQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247470
• PubChem CID: 4309666

理论计算性质

• Acid pKa: 16.038067
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8873913
• LogD (pH = 7.4): 2.8873913
• Log P: 2.8873913
• 摩尔折射率: 87.6084 cm^3
• 极化性: 34.802048 Å^3
• 极化表面积: 42.31 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