3-[(4-bromophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

• ChemBase编号: 273352
• 分子式: C13H15BrClN3O
• 平均质量: 344.6347
• 单一同位素质量: 343.0087018
• SMILES: n1c(onc1Cc1ccc(Br)cc1)C1NCCC1.Cl
• Canonical SMILES: Brc1ccc(cc1)Cc1noc(n1)C1CCCN1.Cl
• InChI: InChI=1S/C13H14BrN3O.ClH/c14-10-5-3-9(4-6-10)8-12-16-13(18-17-12)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H
• InChIKey: ZAHYQYCOBOHKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-bromophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• IUPAC传统名: 3-[(4-bromophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• 别名: 3-[(4-bromophenyl)methyl]-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

登记号

• MDL号: MFCD18483326
• PubChem SID: 164329262
• PubChem CID: 54592814

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6311485
• LogD (pH = 7.4): 2.3842866
• Log P: 3.1236956
• 摩尔折射率: 73.5045 cm^3
• 极化性: 27.761526 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 2.216

产品相关信息

• 纯度: 95%