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

• ChemBase编号: 662895
• 分子式: C17H13F3N2O2
• 平均质量: 334.2925296
• 单一同位素质量: 334.09291233
• SMILES: c12c(noc1CCN(C2)C(=O)C#CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O2/c1-2-3-15(23)22-9-8-14-13(10-22)16(21-24-14)11-4-6-12(7-5-11)17(18,19)20/h4-7H,8-10H2,1H3
• InChIKey: GRGFQJCJZJQGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.38994
• LogD (pH = 7.4): 3.3899403
• Log P: 3.3899403
• 摩尔折射率: 82.9904 cm^3
• 极化性: 30.59505 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -5.33
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2