5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 718653
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: n1c(noc1CCc1c(onc1C)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1CCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H15N3O2/c1-10-13(11(2)19-17-10)8-9-14-16-15(18-20-14)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: RMQWZQYYFQAQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4037213
• LogD (pH = 7.4): 3.4037948
• Log P: 3.4037957
• 摩尔折射率: 87.032 cm^3
• 极化性: 28.347118 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.87
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4