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

• ChemBase编号: 194115
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: N1(C(=O)C(c2c[nH]c3c2cccc3)CC1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1C(=O)CC(C1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N2O3/c21-12-7-5-11(6-8-12)20-17(22)9-14(18(20)23)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19,21H,9H2
• InChIKey: BFTUPCJBNLWPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250025
• PubChem CID: 2920714

理论计算性质

• Acid pKa: 9.01919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3600192
• LogD (pH = 7.4): 2.3499012
• Log P: 2.3601499
• 摩尔折射率: 84.6926 cm^3
• 极化性: 33.624516 Å^3
• 极化表面积: 73.4 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