2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase编号: 802470
• 分子式: C9H7F3N2O
• 平均质量: 216.1598896
• 单一同位素质量: 216.05104751
• SMILES: C1C(=O)Cc2nc(ncc2C1)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)nc(nc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-13-4-5-1-2-6(15)3-7(5)14-8/h4H,1-3H2
• InChIKey: RSGDIJKNHIGCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC传统名: 2-(trifluoromethyl)-6,8-dihydro-5H-quinazolin-7-one
• 别名: 2-(TRIFLUOROMETHYL)-5,8-DIHYDROQUINAZOLIN-7(6H)-ONE

理论计算性质

• Acid pKa: 12.661848
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3351824
• LogD (pH = 7.4): 2.33518
• Log P: 2.3351824
• 摩尔折射率: 46.1085 cm^3
• 极化性: 16.611828 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%