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

• ChemBase编号: 222696
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H24N4O2/c1-27-15-19(18-7-3-5-9-21(18)27)23(29)25-13-12-24-22(28)11-10-16-14-26-20-8-4-2-6-17(16)20/h2-9,14-15,26H,10-13H2,1H3,(H,24,28)(H,25,29)
• InChIKey: GACAGGVQFTYILT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278606
• PubChem CID: 39378399

理论计算性质

• Acid pKa: 15.057926
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7695332
• LogD (pH = 7.4): 2.7695334
• Log P: 2.7695334
• 摩尔折射率: 113.8193 cm^3
• 极化性: 45.382915 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 7
• 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