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

• ChemBase编号: 446359
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: c12c(noc1CCN(C2)Cc1n(cnc1)CC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(Cn1cncc1CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H22F2N4O/c1-13(2)9-26-12-23-8-15(26)10-25-6-5-19-16(11-25)20(24-27-19)14-3-4-17(21)18(22)7-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
• InChIKey: HQOVYCLVDHWCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-(2-methylpropyl)imidazole
• 别名: 3-(3,4-difluorophenyl)-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): 2.0868764
• LogD (pH = 7.4): 3.2002685
• Log P: 3.3228393
• 摩尔折射率: 100.623 cm^3
• 极化性: 38.35934 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: 1.81
• LOG S: -2.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5