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

• ChemBase编号: 55792
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: n1oc(nc1CCNC)COc1ccc(c(c1)C)C.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c1-10-4-5-12(8-11(10)2)18-9-14-16-13(17-19-14)6-7-15-3;/h4-5,8,15H,6-7,9H2,1-3H3;1H
• InChIKey: ZNGYJCRPJYCEIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103431
• PubChem SID: 162060555
• PubChem CID: 56773761

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57861745
• LogD (pH = 7.4): 0.70428306
• Log P: 2.674581
• 摩尔折射率: 74.6174 cm^3
• 极化性: 28.050642 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