4,4,4-trifluoro-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 604514
• 分子式: C16H14F4N2O2
• 平均质量: 342.2881728
• 单一同位素质量: 342.09914058
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C16H14F4N2O2/c17-12-4-2-1-3-10(12)15-11-9-22(8-6-13(11)24-21-15)14(23)5-7-16(18,19)20/h1-4H,5-9H2
• InChIKey: RXGUWRSQQDSMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butan-1-one
• 别名: 3-(2-fluorophenyl)-5-(4,4,4-trifluorobutanoyl)-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): 2.7483141
• LogD (pH = 7.4): 2.7483141
• Log P: 2.7483141
• 摩尔折射率: 78.6032 cm^3
• 极化性: 29.67924 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -4.13
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3