N-[2-(1H-indol-3-yl)ethyl]-N'-[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-yl]ethanediamide

• ChemBase编号: 218953
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c[nH]c3c1cccc3)cccc2)C(C)C
• Canonical SMILES: O=C(C(=O)NC1C(=O)N(c2c1cccc2)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c1-14(2)27-19-10-6-4-8-17(19)20(23(27)30)26-22(29)21(28)24-12-11-15-13-25-18-9-5-3-7-16(15)18/h3-10,13-14,20,25H,11-12H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: KNSVBXCWPGSUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-yl]ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(1-isopropyl-2-oxo-3H-indol-3-yl)ethanediamide

登记号

• PubChem SID: 164274863
• PubChem CID: 16408889

理论计算性质

• Acid pKa: 11.70351
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1945293
• LogD (pH = 7.4): 2.1945105
• Log P: 2.1945295
• 摩尔折射率: 113.2756 cm^3
• 极化性: 44.573067 Å^3
• 极化表面积: 94.3 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