{2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride

• ChemBase编号: 55784
• 分子式: C12H15ClFN3O2
• 平均质量: 287.7178032
• 单一同位素质量: 287.08368264
• SMILES: n1oc(nc1CCNC)COc1c(cccc1)F.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccccc1F.Cl
• InChI: InChI=1S/C12H14FN3O2.ClH/c1-14-7-6-11-15-12(18-16-11)8-17-10-5-3-2-4-9(10)13;/h2-5,14H,6-8H2,1H3;1H
• InChIKey: GHGGFBKMZBQPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• IUPAC传统名: {2-[5-(2-fluorophenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• 别名: (2-{5-[(2-Fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)methylamine hydrochloride

登记号

• MDL号: MFCD19103422
• PubChem SID: 162060547
• PubChem CID: 56773754

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4312605
• LogD (pH = 7.4): -0.14835984
• Log P: 1.8219379
• 摩尔折射率: 64.7514 cm^3
• 极化性: 24.253994 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false