3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 215974
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: N1(C(=O)CC(C1=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(C1=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C22H23N3O4/c1-28-16-5-3-4-15(10-16)25-21(26)12-20(22(25)27)23-9-8-14-13-24-19-7-6-17(29-2)11-18(14)19/h3-7,10-11,13,20,23-24H,8-9,12H2,1-2H3
• InChIKey: LNPGETLWPJAHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164271884
• PubChem CID: 4874252

理论计算性质

• Acid pKa: 13.865036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49187118
• LogD (pH = 7.4): 1.1889734
• Log P: 2.2952569
• 摩尔折射率: 108.1065 cm^3
• 极化性: 43.188267 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7
• 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