4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate

• ChemBase编号: 219980
• 分子式: C20H16N2O4
• 平均质量: 348.35204
• 单一同位素质量: 348.111007
• SMILES: N1(C(=O)C(c2c[nH]c3c2cccc3)CC1=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)CC(C1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H16N2O4/c1-12(23)26-14-8-6-13(7-9-14)22-19(24)10-16(20(22)25)17-11-21-18-5-3-2-4-15(17)18/h2-9,11,16,21H,10H2,1H3
• InChIKey: XTDOYRUIMRMDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate
• IUPAC传统名: 4-[3-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl acetate

登记号

• PubChem SID: 164275890
• PubChem CID: 17571847

理论计算性质

• Acid pKa: 15.723575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.270976
• LogD (pH = 7.4): 2.270976
• Log P: 2.270976
• 摩尔折射率: 93.8441 cm^3
• 极化性: 37.444576 Å^3
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4
• 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