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

• ChemBase编号: 75925
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: o1nc(nc1c1c(cccc1)CNC)C
• Canonical SMILES: CNCc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-6-4-3-5-9(10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: LJDBGVKOXDSIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• IUPAC传统名: methyl({[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• 别名: N-methyl[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine; N-Methyl[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine; N-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzylamine 97%

登记号

• CAS号: 879896-56-7
• MDL号: MFCD09702360
• PubChem SID: 162040843
• PubChem CID: 24229504

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.435659
• LogD (pH = 7.4): -0.44082037
• Log P: 1.8810043
• 摩尔折射率: 69.6481 cm^3
• 极化性: 22.682766 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%