N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]acetamide

• ChemBase编号: 221983
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(CNC(=O)C1CN(C(=O)C1)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c28-21(24-11-10-16-13-25-20-9-5-4-8-19(16)20)14-26-23(30)17-12-22(29)27(15-17)18-6-2-1-3-7-18/h1-9,13,17,25H,10-12,14-15H2,(H,24,28)(H,26,30)
• InChIKey: LNUTUEVLKSOBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]acetamide

登记号

• PubChem SID: 164277893
• PubChem CID: 42648937

理论计算性质

• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.973509
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1040237
• LogD (pH = 7.4): 1.1040227
• Log P: 1.1040237
• 摩尔折射率: 112.9946 cm^3
• 极化性: 44.579758 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds