ethyl 4-(4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2-oxopyrrolidin-1-yl)benzoate

• ChemBase编号: 223071
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CC(CC1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O4/c1-2-31-24(30)16-7-9-19(10-8-16)27-15-18(13-22(27)28)23(29)25-12-11-17-14-26-21-6-4-3-5-20(17)21/h3-10,14,18,26H,2,11-13,15H2,1H3,(H,25,29)
• InChIKey: TXMIFKCSFHLZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2-oxopyrrolidin-1-yl)benzoate
• IUPAC传统名: ethyl 4-(4-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-2-oxopyrrolidin-1-yl)benzoate

登记号

• PubChem SID: 164278981
• PubChem CID: 45490673

理论计算性质

• Acid pKa: 15.230376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5695918
• LogD (pH = 7.4): 2.5695918
• Log P: 2.5695918
• 摩尔折射率: 116.965 cm^3
• 极化性: 45.94677 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 8
• 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