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

• ChemBase编号: 591508
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)c1ncccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H18FN5O/c23-17-5-3-4-16(10-17)21-18-14-28(9-7-20(18)29-27-21)13-15-11-25-22(26-12-15)19-6-1-2-8-24-19/h1-6,8,10-12H,7,9,13-14H2
• InChIKey: RCKAXUZPXLIWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9312468
• LogD (pH = 7.4): 3.3821747
• Log P: 3.569746
• 摩尔折射率: 118.4799 cm^3
• 极化性: 42.184704 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.72
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4