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

• ChemBase编号: 312183
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1c(noc1CNC)c1cc(ccc1)C
• Canonical SMILES: CNCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C11H13N3O/c1-8-4-3-5-9(6-8)11-13-10(7-12-2)15-14-11/h3-6,12H,7H2,1-2H3
• InChIKey: RKGDFVNGUPNAIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 890324-18-2
• MDL号: MFCD07363364

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43719882
• LogD (pH = 7.4): 2.0325203
• Log P: 2.3391938
• 摩尔折射率: 69.7014 cm^3
• 极化性: 22.685215 Å^3
• 极化表面积: 50.95 Å^2