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

• ChemBase编号: 55790
• 分子式: C13H17Cl2N3O2
• 平均质量: 318.19898
• 单一同位素质量: 317.06978216
• SMILES: n1oc(nc1CCNC)COc1c(ccc(c1)C)Cl.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1cc(C)ccc1Cl.Cl
• InChI: InChI=1S/C13H16ClN3O2.ClH/c1-9-3-4-10(14)11(7-9)18-8-13-16-12(17-19-13)5-6-15-2;/h3-4,7,15H,5-6,8H2,1-2H3;1H
• InChIKey: VDXKIBSLAAKUGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19442240
• PubChem SID: 162060553
• PubChem CID: 56604584

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5142362
• LogD (pH = 7.4): 0.76866436
• Log P: 2.7389622
• 摩尔折射率: 74.381 cm^3
• 极化性: 28.207531 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