6-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 654601
• 分子式: C15H11FN2O2
• 平均质量: 270.2584432
• 单一同位素质量: 270.08045582
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C15H11FN2O2/c16-13-3-1-9(5-11(13)7-19)10-2-4-14-12(6-10)15(20)18-8-17-14/h1-6,8,19H,7H2,(H,17,18,20)
• InChIKey: DFODHKYAYIYQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]-3H-quinazolin-4-one
• 别名: 6-[4-fluoro-3-(hydroxymethyl)phenyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.200589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7442087
• LogD (pH = 7.4): 1.7467741
• Log P: 1.7473193
• 摩尔折射率: 75.0679 cm^3
• 极化性: 28.02965 Å^3
• 极化表面积: 61.69 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: 2
• Log P: 1.28
• LOG S: -2.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2