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

• ChemBase编号: 90843
• 分子式: C9H10N2O2
• 平均质量: 178.1879
• 单一同位素质量: 178.07422757
• SMILES: o1cc(c2nc(c(o2)C)CN)cc1
• Canonical SMILES: NCc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C9H10N2O2/c1-6-8(4-10)11-9(13-6)7-2-3-12-5-7/h2-3,5H,4,10H2,1H3
• InChIKey: QNOZACQHDSTEKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08056292
• PubChem SID: 162077552
• PubChem CID: 26967215

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.985623
• LogD (pH = 7.4): -0.29903337
• Log P: 0.48695463
• 摩尔折射率: 57.4833 cm^3
• 极化性: 18.594532 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