1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 184896
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)C(=CC1=O)C)CCc1c2c([nH]c1)ccc(c2)OCc1ccccc1
• Canonical SMILES: O=C1C=C(C(=O)N1CCc1c[nH]c2c1cc(OCc1ccccc1)cc2)C
• InChI: InChI=1S/C22H20N2O3/c1-15-11-21(25)24(22(15)26)10-9-17-13-23-20-8-7-18(12-19(17)20)27-14-16-5-3-2-4-6-16/h2-8,11-13,23H,9-10,14H2,1H3
• InChIKey: ATHHFMDHJPDGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-{2-[5-(benzyloxy)-1H-indol-3-yl]ethyl}-3-methylpyrrole-2,5-dione

登记号

• PubChem SID: 164240806
• PubChem CID: 1162919

理论计算性质

• Acid pKa: 16.467281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6620219
• LogD (pH = 7.4): 3.6620219
• Log P: 3.6620219
• 摩尔折射率: 104.1351 cm^3
• 极化性: 40.849483 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 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