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

• ChemBase编号: 802455
• 分子式: C9H7F3N2O
• 平均质量: 216.1598896
• 单一同位素质量: 216.05104751
• SMILES: C1(=O)CCc2nc(ncc2C1)C(F)(F)F
• Canonical SMILES: O=C1CCc2c(C1)cnc(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8-13-4-5-3-6(15)1-2-7(5)14-8/h4H,1-3H2
• InChIKey: YADFDLPFUCKKQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 12.411876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8777208
• LogD (pH = 7.4): 1.8777167
• Log P: 1.877721
• 摩尔折射率: 46.0567 cm^3
• 极化性: 16.61172 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%