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

• ChemBase编号: 310370
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: n1c(oc(n1)CNC)c1ccccc1
• Canonical SMILES: CNCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c1-11-7-9-12-13-10(14-9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3
• InChIKey: WVVQCQZLRFXKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 880361-90-0
• MDL号: MFCD07186444

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3558649
• LogD (pH = 7.4): 0.26522696
• Log P: 0.6109711
• 摩尔折射率: 64.6602 cm^3
• 极化性: 20.922108 Å^3
• 极化表面积: 50.95 Å^2