3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase编号: 314015
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: c1(nc(n[nH]1)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)c1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-9(16-17-10)6-1-2-7-8(5-6)19-4-3-18-7/h1-2,5H,3-4H2,(H,15,16,17)
• InChIKey: PFYDPGQGPPNYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.956787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6854417
• LogD (pH = 7.4): 2.1556754
• Log P: 2.699927
• 摩尔折射率: 70.7389 cm^3
• 极化性: 22.129004 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.65
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2