3-(2-fluorophenyl)-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 689708
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c12c(noc1CCN(C2)Cc1nc2n(c1)ccc(c2)C)c1c(F)cccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-14-6-9-26-12-15(23-20(26)10-14)11-25-8-7-19-17(13-25)21(24-27-19)16-4-2-3-5-18(16)22/h2-6,9-10,12H,7-8,11,13H2,1H3
• InChIKey: WJFSMMPJOSNBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2161353
• LogD (pH = 7.4): 3.2326555
• Log P: 3.2918239
• 摩尔折射率: 103.3308 cm^3
• 极化性: 39.312737 Å^3
• 极化表面积: 46.57 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: 0
• Log P: 3.06
• LOG S: -3.45
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3