{[6-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine

• ChemBase编号: 161722
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: CN(C)Cc1c[nH]c2c1ccc(OCc1ccccc1)c2
• Canonical SMILES: CN(Cc1c[nH]c2c1ccc(c2)OCc1ccccc1)C
• InChI: InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-10-16(8-9-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3
• InChIKey: ARPLSLHBKDIBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[6-(benzyloxy)-1H-indol-3-yl]methyl}dimethylamine
• 别名: (6-Benzyloxyindolyl)-N,N-dimethylmethylamine; N,N-dimethyl-6-(phenylmethoxy)-1H-indole-3-methanamine; NSC 92545; 6-Benzyloxygramine

登记号

• CAS号: 57765-22-7
• PubChem SID: 162255857
• PubChem CID: 260808

理论计算性质

• Acid pKa: 15.875267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2701164
• LogD (pH = 7.4): 1.7259041
• Log P: 3.5802064
• 摩尔折射率: 86.763 cm^3
• 极化性: 34.789757 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Beige Waxy Solid
• 熔点: 134-136°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B285960

A benzyloxyindole derivative as PPARγ agonist.

参考文献

• Nolte, R., et al.: Nature, 395, 137 (1998)
• Momose, Y., et al.: Chem. Pharm. Bull., 39, 1440 (1998)
• Henke, B., et al.: Bioorg. Med. Chem. Lett., 9, 3329 (1998)
• Henke, B., et al.: J. Med. Chem., 47, 4118 (1998)