8-fluoro-3-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 646588
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: n1(c(=O)c2c(nc1)c(F)ccc2)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc2c(c1=O)cccc2F
• InChI: InChI=1S/C15H12FN3O2/c16-12-5-1-4-11-14(12)18-9-19(15(11)21)8-13(20)10-3-2-6-17-7-10/h1-7,9,13,20H,8H2
• InChIKey: MTFCSHDXURJRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-fluoro-3-[2-hydroxy-2-(pyridin-3-yl)ethyl]quinazolin-4-one
• 别名: 8-fluoro-3-(2-hydroxy-2-pyridin-3-ylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.824452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.911185
• LogD (pH = 7.4): 0.9668157
• Log P: 0.96758556
• 摩尔折射率: 76.4307 cm^3
• 极化性: 27.69258 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.5
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3