[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methanamine

• ChemBase编号: 90836
• 分子式: C9H10N2O2
• 平均质量: 178.1879
• 单一同位素质量: 178.07422757
• SMILES: o1c(ccc1)c1nc(c(o1)C)CN
• Canonical SMILES: NCc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C9H10N2O2/c1-6-7(5-10)11-9(13-6)8-3-2-4-12-8/h2-4H,5,10H2,1H3
• InChIKey: OOKUDEISCIWTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methanamine
• IUPAC传统名: [2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methanamine
• 别名: 4-Aminomethyl-5-methyl-2-(furan-2-yl)-1,3-oxazole; 1-[2-(2-Furyl)-5-methyl-1,3-oxazol-4-yl]methylamine 95%

登记号

• MDL号: MFCD08056291
• PubChem SID: 162077545
• PubChem CID: 26967211

理论计算性质

• 摩尔折射率: 57.3608 cm^3
• 极化性: 18.600784 Å^3
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0443637
• LogD (pH = 7.4): -0.3549136
• Log P: 0.40695575