6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzoxazole

• ChemBase编号: 585379
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: n1(c(nc(n1)CCOC)c1cc2oc(nc2cc1)C)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)oc(n2)C)CC(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c1-9-19-11-4-3-10(7-12(11)24-9)14-20-13(5-6-23-2)21-22(14)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: DWTWBHDQTWUBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzoxazole
• IUPAC传统名: 6-[5-(2-methoxyethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-1,3-benzoxazole
• 别名: 6-[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8354282
• LogD (pH = 7.4): 2.835474
• Log P: 2.8354745
• 摩尔折射率: 101.5702 cm^3
• 极化性: 30.809317 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: 2.75
• LOG S: -4.03
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6