3-(1-hydroxy-3-methylbutan-2-yl)-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 389746
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: n1(c(=O)c2c(C(F)(F)F)cccc2nc1)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(ccc2)C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H15F3N2O2/c1-8(2)11(6-20)19-7-18-10-5-3-4-9(14(15,16)17)12(10)13(19)21/h3-5,7-8,11,20H,6H2,1-2H3
• InChIKey: ZUWRJTPBAQTNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-5-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-5-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.070387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.440112
• LogD (pH = 7.4): 2.440233
• Log P: 2.4402347
• 摩尔折射率: 73.4765 cm^3
• 极化性: 26.020304 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.25
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3