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

• ChemBase编号: 192788
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C)CC1=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)CC(C1=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H18N2O2/c1-13-6-5-7-14(10-13)22-19(23)11-16(20(22)24)17-12-21(2)18-9-4-3-8-15(17)18/h3-10,12,16H,11H2,1-2H3
• InChIKey: VLLNKNUCPLIXSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248698
• PubChem CID: 2945248

理论计算性质

• Acid pKa: 16.037693
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4008126
• LogD (pH = 7.4): 3.4008126
• Log P: 3.4008126
• 摩尔折射率: 92.6496 cm^3
• 极化性: 36.568237 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