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

• ChemBase编号: 776982
• 分子式: C20H16F3N3O2
• 平均质量: 387.3551496
• 单一同位素质量: 387.11946143
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1cnccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C20H16F3N3O2/c21-20(22,23)15-5-3-14(4-6-15)19-16-12-26(9-7-17(16)28-25-19)18(27)10-13-2-1-8-24-11-13/h1-6,8,11H,7,9-10,12H2
• InChIKey: HHNUIAXBEUWWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-(3-pyridinylacetyl)-3-[4-(trifluoromethyl)phenyl]-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): 2.6838279
• LogD (pH = 7.4): 2.7637153
• Log P: 2.764862
• 摩尔折射率: 96.9143 cm^3
• 极化性: 36.65757 Å^3
• 极化表面积: 59.23 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: 3.67
• LOG S: -4.72
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3