4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 352901
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: n1c(nc(c(c1c1cc2c(OCCO2)cc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1nc(nc(c1C)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-8-9(2)19-14(15(16,17)18)20-13(8)10-3-4-11-12(7-10)22-6-5-21-11/h3-4,7H,5-6H2,1-2H3
• InChIKey: LLZHSZOHZVSGHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7983398
• LogD (pH = 7.4): 3.79834
• Log P: 3.79834
• 摩尔折射率: 73.7112 cm^3
• 极化性: 28.388996 Å^3
• 极化表面积: 44.24 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: 0
• Log P: 2.81
• LOG S: -3.86
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 1