N-[2-(1H-indol-3-yl)ethyl]-N'-[5-methyl-2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-yl]ethanediamide

• ChemBase编号: 217911
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c[nH]c3c1cccc3)cc(cc2)C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(NC(=O)C(=O)NCCc1c[nH]c3c1cccc3)C(=O)N2C(C)C
• InChI: InChI=1S/C24H26N4O3/c1-14(2)28-20-9-8-15(3)12-18(20)21(24(28)31)27-23(30)22(29)25-11-10-16-13-26-19-7-5-4-6-17(16)19/h4-9,12-14,21,26H,10-11H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: KCSVJYNIAMIDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-[5-methyl-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-5-methyl-2-oxo-3H-indol-3-yl)ethanediamide

登记号

• PubChem SID: 164273821
• PubChem CID: 16407900

理论计算性质

• Acid pKa: 11.756144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7079506
• LogD (pH = 7.4): 2.707934
• Log P: 2.7079508
• 摩尔折射率: 118.3168 cm^3
• 极化性: 46.337563 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