2-[6-(benzyloxy)-1H-indol-3-yl]acetonitrile

• ChemBase编号: 161719
• 分子式: C17H14N2O
• 平均质量: 262.30586
• 单一同位素质量: 262.11061308
• SMILES: c1c(cc2c(c1)c(c[nH]2)CC#N)OCc1ccccc1
• Canonical SMILES: N#CCc1c[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C17H14N2O/c18-9-8-14-11-19-17-10-15(6-7-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8,12H2
• InChIKey: HJHSSPILWGQJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(benzyloxy)-1H-indol-3-yl]acetonitrile
• IUPAC传统名: 2-[6-(benzyloxy)-1H-indol-3-yl]acetonitrile
• 别名: 6-(Phenylmethoxy)-1H-indole-3-acetonitrile; 2-(6-Benzyloxyindolyl)acetonitrile

登记号

• CAS号: 57765-24-9
• PubChem SID: 162255854
• PubChem CID: 4071438

理论计算性质

• Acid pKa: 14.330551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3345068
• LogD (pH = 7.4): 3.3345068
• Log P: 3.3345068
• 摩尔折射率: 78.5072 cm^3
• 极化性: 31.215132 Å^3
• 极化表面积: 48.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Tetrahydrofuran
• 外观: Light Yellow Crystalline Solid
• 熔点: 130-133°C

详细说明

Toronto Research Chemicals - B285950

A hydroxytryptamine derivative used in the preparation of azepinoindole and pyridoindole derivatives as modulators of farnesoid X and/or orphan nuclear receptors.

参考文献

• Koh, H., et al.: Eur. J. Med. Chem., 29 107 (1994)