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

• ChemBase编号: 605622
• 分子式: C16H14FN3OS
• 平均质量: 315.3652632
• 单一同位素质量: 315.0841613
• SMILES: c12c(noc1CCN(C2)Cc1nccs1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1nccs1
• InChI: InChI=1S/C16H14FN3OS/c17-13-4-2-1-3-11(13)16-12-9-20(7-5-14(12)21-19-16)10-15-18-6-8-22-15/h1-4,6,8H,5,7,9-10H2
• InChIKey: OKFJNHXHJIWQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,3-thiazole
• 别名: 3-(2-fluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-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): 2.0240283
• LogD (pH = 7.4): 2.6256537
• Log P: 2.6425862
• 摩尔折射率: 83.4688 cm^3
• 极化性: 32.38369 Å^3
• 极化表面积: 42.16 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: 2.62
• LOG S: -2.65
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3