N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]acetamide

• ChemBase编号: 220427
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c1-27-20-8-7-17(30-2)11-16(20)12-21(27)23(29)26-14-22(28)24-10-9-15-13-25-19-6-4-3-5-18(15)19/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: RWKKEIVKWKGJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methylindol-2-yl)formamido]acetamide

登记号

• PubChem SID: 164276337
• PubChem CID: 17572238

理论计算性质

• Acid pKa: 15.240663
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1389432
• LogD (pH = 7.4): 2.1389432
• Log P: 2.1389432
• 摩尔折射率: 115.6146 cm^3
• 极化性: 46.03132 Å^3
• 极化表面积: 88.15 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