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

• ChemBase编号: 55825
• 分子式: C13H18ClN3O3
• 平均质量: 299.75332
• 单一同位素质量: 299.10366913
• SMILES: n1oc(nc1CCNC)COc1ccc(cc1)OC.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C13H17N3O3.ClH/c1-14-8-7-12-15-13(19-16-12)9-18-11-5-3-10(17-2)4-6-11;/h3-6,14H,7-9H2,1-2H3;1H
• InChIKey: WLFSWLXASJFFRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103465
• PubChem SID: 162060588
• PubChem CID: 56773792

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7743154
• LogD (pH = 7.4): -0.49141487
• Log P: 1.478883
• 摩尔折射率: 70.9982 cm^3
• 极化性: 27.063366 Å^3
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 7
• 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