1-(3-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 608898
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c12c(noc1CCN(C2)Cc1cc(C(=O)C)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H19FN2O2/c1-14(25)16-6-4-5-15(11-16)12-24-10-9-20-18(13-24)21(23-26-20)17-7-2-3-8-19(17)22/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: MWRKCKLIMQPXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenyl)ethanone

理论计算性质

Provided by Chembridge

• Log P: 3.49
• LOG S: -3.49
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 99.3362 cm^3
• 极化性: 38.32488 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.060509
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.413162
• LogD (pH = 7.4): 3.4149046
• Log P: 3.4682744