3-(2-fluorophenyl)-5-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 436005
• 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)cccc2C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H19FN4O/c1-14-5-4-9-26-12-15(23-21(14)26)11-25-10-8-19-17(13-25)20(24-27-19)16-6-2-3-7-18(16)22/h2-7,9,12H,8,10-11,13H2,1H3
• InChIKey: AWGBLFLBUQNPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-({8-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-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(8-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): 2.1920285
• LogD (pH = 7.4): 3.2268941
• Log P: 3.2918239
• 摩尔折射率: 103.3308 cm^3
• 极化性: 39.312366 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