3-(2-methoxyethyl)-5-(1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 522448
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: c1(n(nc(n1)CCOC)c1ccc(C(F)(F)F)cc1)c1nocc1
• Canonical SMILES: COCCc1nn(c(n1)c1nocc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c1-23-8-7-13-19-14(12-6-9-24-21-12)22(20-13)11-4-2-10(3-5-11)15(16,17)18/h2-6,9H,7-8H2,1H3
• InChIKey: OYEOMZWBZANPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 5-isoxazol-3-yl-3-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.577928
• LogD (pH = 7.4): 3.5779295
• Log P: 3.5779295
• 摩尔折射率: 91.5163 cm^3
• 极化性: 30.073647 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6