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

• ChemBase编号: 536511
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c12c(noc1CCN(C2)C(=O)COc1c(C)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)COc1ccccc1C
• InChI: InChI=1S/C21H19FN2O3/c1-14-6-2-5-9-18(14)26-13-20(25)24-11-10-19-16(12-24)21(23-27-19)15-7-3-4-8-17(15)22/h2-9H,10-13H2,1H3
• InChIKey: FZACZGSOFNDDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(2-methylphenoxy)ethanone
• 别名: 3-(2-fluorophenyl)-5-[(2-methylphenoxy)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 16.537405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.443373
• LogD (pH = 7.4): 3.443373
• Log P: 3.443373
• 摩尔折射率: 99.5953 cm^3
• 极化性: 38.64325 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.8
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4