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

• ChemBase编号: 55823
• 分子式: C12H14ClF2N3O2
• 平均质量: 305.7082664
• 单一同位素质量: 305.07426082
• SMILES: n1oc(nc1CCNC)COc1ccc(cc1F)F.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc(cc1F)F.Cl
• InChI: InChI=1S/C12H13F2N3O2.ClH/c1-15-5-4-11-16-12(19-17-11)7-18-10-3-2-8(13)6-9(10)14;/h2-3,6,15H,4-5,7H2,1H3;1H
• InChIKey: MQSBXCDMTSBEPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103463
• PubChem SID: 162060586
• PubChem CID: 56773790

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2842898
• LogD (pH = 7.4): -0.0013891435
• Log P: 1.9689085
• 摩尔折射率: 64.9678 cm^3
• 极化性: 24.040224 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