2-(2-chlorophenyl)-1-[1-(2H11)pentyl-1H-indol-3-yl]ethan-1-one

• ChemBase编号: 172026
• 分子式: C21H22ClNO
• 平均质量: 339.85848
• 单一同位素质量: 339.13899201
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)Cc1c(cccc1)Cl
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
• InChIKey: YDINKDBAZJOSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-[1-(^2H₁₁)pentyl-1H-indol-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-[1-(^2H₁₁)pentylindol-3-yl]ethanone
• 别名: 2-(2-Chlorophenyl)-1-[1-(pentyl-d11)-1H-indol-3-yl]ethanone; JWH 203-d11; JWH-203-d11

登记号

• PubChem SID: 164227936
• PubChem CID: 71749658

理论计算性质

• Acid pKa: 13.033397
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0601835
• LogD (pH = 7.4): 6.0601826
• Log P: 6.0601835
• 摩尔折射率: 100.4453 cm^3
• 极化性: 39.984695 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid
• 熔点: 100-102°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - J211452

Labelled analogue of a cannabimimetic indole derivative that acts as both a cannabinoid receptor CB1 and CB2 agonist.

参考文献

• Huffman J.W. et al.: Bioorg. Med. Chem. Lett., 15, 4110 (2005)
• De Freitas, G.B.L. et al.: Eur. J. Med. Chem., 44, 2482 (2005)
• Tuccinardi, T. et al.: J. Med. Chem., 49, 984 (2005)