2-bromo-1-hexyl-4-(naphthalene-1-carbonyl)-1H-pyrrole

• ChemBase编号: 169970
• 分子式: C21H22BrNO
• 平均质量: 384.30948
• 单一同位素质量: 383.08847633
• SMILES: c12cccc(c1cccc2)C(=O)c1cn(c(c1)Br)CCCCCC
• Canonical SMILES: CCCCCCn1cc(cc1Br)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22BrNO/c1-2-3-4-7-13-23-15-17(14-20(23)22)21(24)19-12-8-10-16-9-5-6-11-18(16)19/h5-6,8-12,14-15H,2-4,7,13H2,1H3
• InChIKey: ACYOUYILTQRHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-hexyl-4-(naphthalene-1-carbonyl)-1H-pyrrole
• IUPAC传统名: 2-bromo-1-hexyl-4-(naphthalene-1-carbonyl)pyrrole
• 别名: 1-Hexyl-2-bromo-4-(1-naphthoyl)pyrrole

登记号

• PubChem SID: 162264102
• PubChem CID: 71317239

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.40778
• LogD (pH = 7.4): 6.40778
• Log P: 6.40778
• 摩尔折射率: 103.2196 cm^3
• 极化性: 40.851284 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - H295670

Used in the preparation of high affinity ligands for the cannabinoid CB1 and CB2 receptors.