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

• ChemBase编号: 222092
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H22N4O2/c1-26-14-18(17-7-3-5-9-20(17)26)22(28)24-11-10-23-21(27)12-15-13-25-19-8-4-2-6-16(15)19/h2-9,13-14,25H,10-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: HOKWAWQWIPOUAW-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-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{2-[(1-methylindol-3-yl)formamido]ethyl}acetamide

登记号

• PubChem SID: 164278002
• PubChem CID: 39377643

理论计算性质

• Acid pKa: 15.031633
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3249648
• LogD (pH = 7.4): 2.3249648
• Log P: 2.3249648
• 摩尔折射率: 109.2183 cm^3
• 极化性: 43.536034 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