3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentyl-1H-indole

• ChemBase编号: 127941
• 分子式: C26H27NO2
• 平均质量: 385.49808
• 单一同位素质量: 385.20417911
• SMILES: CCCCCn1c(C)c(c2c1cccc2)C(=O)c1ccc(OC)c2c1cccc2
• Canonical SMILES: CCCCCn1c(C)c(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C26H27NO2/c1-4-5-10-17-27-18(2)25(22-13-8-9-14-23(22)27)26(28)21-15-16-24(29-3)20-12-7-6-11-19(20)21/h6-9,11-16H,4-5,10,17H2,1-3H3
• InChIKey: CNTCHEBQQFICNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentyl-1H-indole
• IUPAC传统名: 3-(4-methoxynaphthalene-1-carbonyl)-2-methyl-1-pentylindole
• 别名: (4-Methoxy-1-naphthalenyl)(2-methyl-1-pentyl-1H-indol-3-yl)methanone; JWH 098; 2-Methyl-1-pentyl-3-(4-methoxynaphthoyl)indole; JWH-098

登记号

• CAS号: 316189-74-9
• PubChem SID: 162222257
• PubChem CID: 45272116
• 维基百科标题: JWH-098

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.5548716
• LogD (pH = 7.4): 6.5548716
• Log P: 6.5548716
• 摩尔折射率: 119.1544 cm^3
• 极化性: 48.27679 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 法定药品分级: Class B (UK)

详细说明

Toronto Research Chemicals - M320280

An indole-carbaldehyde derivative as cannabinoid receptor 2 agonist.

参考文献

• Gerard, C., et al.: Biochem. J., 279, 129 (1991)
• Kier, L., et al.: J. Med. Chem., 43, 302 (1991)
• Padgett, L., et al.: Life Sci., 77, 1767 (1991)