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

• ChemBase编号: 792363
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c12c(noc1CCN(C2)Cc1n(c2ncccc2)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H19FN4O/c23-17-6-3-5-16(13-17)22-19-15-26(12-9-20(19)28-25-22)14-18-7-4-11-27(18)21-8-1-2-10-24-21/h1-8,10-11,13H,9,12,14-15H2
• InChIKey: UBGXNYMHYPMUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 3-(3-fluorophenyl)-5-{[1-(2-pyridinyl)-1H-pyrrol-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): 2.2075076
• LogD (pH = 7.4): 3.8336327
• Log P: 4.168932
• 摩尔折射率: 116.7199 cm^3
• 极化性: 40.99772 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.43
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4