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

• ChemBase编号: 600691
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: c12c(noc1CCN(C2)Cc1ncccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1ncccn1
• InChI: InChI=1S/C17H15FN4O/c18-14-5-2-1-4-12(14)17-13-10-22(9-6-15(13)23-21-17)11-16-19-7-3-8-20-16/h1-5,7-8H,6,9-11H2
• InChIKey: PWNZXSKORCCFLZ-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}pyrimidine
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 3-(2-fluorophenyl)-5-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4039905
• LogD (pH = 7.4): 2.5295823
• Log P: 2.531443
• 摩尔折射率: 85.1084 cm^3
• 极化性: 32.80566 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.21
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3