2-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}acetamide

• ChemBase编号: 222745
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-26-19-9-5-2-6-15(19)12-20(26)22(28)24-11-10-23-21(27)13-16-14-25-18-8-4-3-7-17(16)18/h2-9,12,14,25H,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: GOGSWPPGGIQSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{2-[(1-methylindol-2-yl)formamido]ethyl}acetamide

登记号

• PubChem SID: 164278655
• PubChem CID: 39378464

理论计算性质

• Acid pKa: 15.42866
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2449658
• LogD (pH = 7.4): 2.244966
• Log P: 2.244966
• 摩尔折射率: 109.0958 cm^3
• 极化性: 43.53605 Å^3
• 极化表面积: 78.92 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