4,5-dimethyl-2-phenyl-1,3-oxazole

• ChemBase编号: 79644
• 分子式: C11H11NO
• 平均质量: 173.21114
• 单一同位素质量: 173.08406398
• SMILES: n1c(c2ccccc2)oc(c1C)C
• Canonical SMILES: Cc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H11NO/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: WPEBMUGUTWAODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-phenyl-1,3-oxazole
• IUPAC传统名: 4,5-dimethyl-2-phenyl-1,3-oxazole
• 别名: 4,5-dimethyl-2-phenyl-1,3-oxazole

登记号

• MDL号: MFCD00114928
• PubChem SID: 162044407
• PubChem CID: 2775283

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.270823
• LogD (pH = 7.4): 2.2708387
• Log P: 2.270839
• 摩尔折射率: 61.6102 cm^3
• 极化性: 20.124025 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true