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

• ChemBase编号: 312181
• 分子式: C12H13N3O
• 平均质量: 215.25112
• 单一同位素质量: 215.10586205
• SMILES: n1c(noc1CNCC=C)c1ccccc1
• Canonical SMILES: C=CCNCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-2-8-13-9-11-14-12(15-16-11)10-6-4-3-5-7-10/h2-7,13H,1,8-9H2
• InChIKey: HPOBFOXNBDUBMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 890324-00-2
• MDL号: MFCD07363360

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2383076
• LogD (pH = 7.4): 2.469861
• Log P: 2.5702348
• 摩尔折射率: 73.8229 cm^3
• 极化性: 24.368465 Å^3
• 极化表面积: 50.95 Å^2