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

• ChemBase编号: 437392
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)CC(C)C)c1c(F)cccc1
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C20H23FN4O/c1-14(2)10-25-13-22-9-15(25)11-24-8-7-19-17(12-24)20(23-26-19)16-5-3-4-6-18(16)21/h3-6,9,13-14H,7-8,10-12H2,1-2H3
• InChIKey: PQEQJUCOJSNYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• 别名: 3-(2-fluorophenyl)-5-[(1-isobutyl-1H-imidazol-5-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): 2.0599992
• LogD (pH = 7.4): 3.0831017
• Log P: 3.1801372
• 摩尔折射率: 100.4066 cm^3
• 极化性: 38.690548 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.87
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5