3-ethyl-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 448493
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c1(c2c(noc2C)c2ccccc2)nc(no1)CC
• Canonical SMILES: CCc1noc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C14H13N3O2/c1-3-11-15-14(19-16-11)12-9(2)18-17-13(12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: NNWXIEXVXDLLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-ethyl-5-(5-methyl-3-phenyl-4-isoxazolyl)-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): 3.6697476
• LogD (pH = 7.4): 3.6697488
• Log P: 3.6697488
• 摩尔折射率: 82.3829 cm^3
• 极化性: 28.038996 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.76
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3