5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 684508
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(nc(nn1CC(F)(F)F)C1CCOCC1)c1oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H20F3N3O2/c1-11-3-4-14-12(2)16(27-15(14)9-11)18-23-17(13-5-7-26-8-6-13)24-25(18)10-19(20,21)22/h3-4,9,13H,5-8,10H2,1-2H3
• InChIKey: RZJZMSFMJVSNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.638466
• LogD (pH = 7.4): 4.6384687
• Log P: 4.6384687
• 摩尔折射率: 116.8633 cm^3
• 极化性: 36.326458 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.64
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4