3-(oxan-4-yl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 440643
• 分子式: C14H13F3N2O2
• 平均质量: 298.2604296
• 单一同位素质量: 298.09291233
• SMILES: n1(c(=O)c2c(nc1)cc(C(F)(F)F)cc2)C1CCOCC1
• Canonical SMILES: O=c1c2ccc(cc2ncn1C1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c15-14(16,17)9-1-2-11-12(7-9)18-8-19(13(11)20)10-3-5-21-6-4-10/h1-2,7-8,10H,3-6H2
• InChIKey: GJRDCENIWHJTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(oxan-4-yl)-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(tetrahydro-2H-pyran-4-yl)-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7872987
• LogD (pH = 7.4): 1.7874506
• Log P: 1.7874525
• 摩尔折射率: 72.2453 cm^3
• 极化性: 25.392979 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.31
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 1