4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide

• ChemBase编号: 222672
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O2/c1-28-16-20(19-9-3-5-11-22(19)28)24(30)26-14-13-25-23(29)12-6-7-17-15-27-21-10-4-2-8-18(17)21/h2-5,8-11,15-16,27H,6-7,12-14H2,1H3,(H,25,29)(H,26,30)
• InChIKey: KOTDKNWRJRVQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-{2-[(1-methylindol-3-yl)formamido]ethyl}butanamide

登记号

• PubChem SID: 164278582
• PubChem CID: 39378368

理论计算性质

• Acid pKa: 15.063125
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2141018
• LogD (pH = 7.4): 3.2141023
• Log P: 3.2141023
• 摩尔折射率: 118.4203 cm^3
• 极化性: 47.22905 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 8
• 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