5-ethyl-3-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 824551
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2/c1-2-16-22-15(23-27-16)10-25-8-7-14-13(9-25)17(24-26-14)11-3-5-12(6-4-11)18(19,20)21/h3-6H,2,7-10H2,1H3
• InChIKey: XYHQJNWYDNVVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.659659
• LogD (pH = 7.4): 3.8672755
• Log P: 3.8706832
• 摩尔折射率: 93.8851 cm^3
• 极化性: 34.74868 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.41
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4