3-(2-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole

• ChemBase编号: 171962
• 分子式: C24H22ClNO
• 平均质量: 375.89058
• 单一同位素质量: 375.13899201
• SMILES: c1ccc2c(c1)c(cn2CCCCC)C(=O)c1c2c(ccc1Cl)cccc2
• Canonical SMILES: CCCCCn1cc(c2c1cccc2)C(=O)c1c(Cl)ccc2c1cccc2
• InChI: InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-20(19-11-6-7-12-22(19)26)24(27)23-18-10-5-4-9-17(18)13-14-21(23)25/h4-7,9-14,16H,2-3,8,15H2,1H3
• InChIKey: YNEFOXBSBQBQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloronaphthalene-1-carbonyl)-1-pentyl-1H-indole
• IUPAC传统名: 3-(2-chloronaphthalene-1-carbonyl)-1-pentylindole
• 别名: (2-Chloro-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone; 2’-Chloro-JWH-018; JWH-398 2-Chloronaphthyl Isomer

登记号

• PubChem SID: 164227872
• PubChem CID: 71749630

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.117026
• LogD (pH = 7.4): 7.117026
• Log P: 7.117026
• 摩尔折射率: 112.3463 cm^3
• 极化性: 45.834415 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - J211905

JWH-398 2-Chloronaphthyl Isomer is a positional isomer of JWH-398. JWH-398 is a synthetic cannabimimetic indole derivative that acts as both a cannabinoid receptor CB1 and CB2 agonist.

参考文献

• Hudson, S. et al.: J. Anal. Toxicol., 34, 252 (2010)
• Hudson, S. et al.: Drug Test. Anal., 3, 466 (2010)