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

• ChemBase编号: 333227
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)C1CCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C21H23FN4O/c22-19-8-4-3-7-17(19)21-18-13-25(10-9-20(18)27-24-21)12-16-11-23-14-26(16)15-5-1-2-6-15/h3-4,7-8,11,14-15H,1-2,5-6,9-10,12-13H2
• InChIKey: VMWHSJQDAXHWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopentyl-5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(2-fluorophenyl)-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): 2.094447
• LogD (pH = 7.4): 3.1816478
• Log P: 3.290536
• 摩尔折射率: 103.0756 cm^3
• 极化性: 39.803722 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4