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

• ChemBase编号: 101332
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1c(onc1C)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: MUCOLQGVWQXQMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 884507-32-8
• MDL号: MFCD09025868
• PubChem SID: 162086751
• PubChem CID: 18525856

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3780674
• LogD (pH = 7.4): -0.113645025
• Log P: 1.8810043
• 摩尔折射率: 69.6481 cm^3
• 极化性: 22.68137 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

产品相关信息

• 纯度: 95%