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

• ChemBase编号: 312197
• 分子式: C11H13N3O2
• 平均质量: 219.23982
• 单一同位素质量: 219.10077667
• SMILES: n1c(noc1CNC)c1ccc(cc1)OC
• Canonical SMILES: CNCc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H13N3O2/c1-12-7-10-13-11(14-16-10)8-3-5-9(15-2)6-4-8/h3-6,12H,7H2,1-2H3
• InChIKey: ZKARIOBRVAUQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
• 别名: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine

登记号

• CAS号: 890325-34-5
• MDL号: MFCD07087667

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25894323
• LogD (pH = 7.4): 1.3364961
• Log P: 1.6433028
• 摩尔折射率: 71.1234 cm^3
• 极化性: 23.438025 Å^3
• 极化表面积: 60.18 Å^2