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

• ChemBase编号: 307035
• 分子式: C10H11N3O
• 平均质量: 189.21384
• 单一同位素质量: 189.09021199
• SMILES: n1c(cc(o1)CNC)c1ccncc1
• Canonical SMILES: CNCc1onc(c1)c1ccncc1
• InChI: InChI=1S/C10H11N3O/c1-11-7-9-6-10(13-14-9)8-2-4-12-5-3-8/h2-6,11H,7H2,1H3
• InChIKey: USKLBLSFZPUWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amine
• 别名: N-methyl-1-(3-pyridin-4-ylisoxazol-5-yl)methanamine

登记号

• MDL号: MFCD08059816

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0128152
• LogD (pH = 7.4): -0.28584406
• Log P: 0.6315444
• 摩尔折射率: 53.2328 cm^3
• 极化性: 21.58015 Å^3
• 极化表面积: 50.95 Å^2