1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one

• ChemBase编号: 512959
• 分子式: C15H11F5N2O2
• 平均质量: 346.252056
• 单一同位素质量: 346.0740687
• SMILES: c12c(noc2CCN(C1)C(=O)CC(F)(F)F)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CC(F)(F)F
• InChI: InChI=1S/C15H11F5N2O2/c16-10-2-1-8(5-11(10)17)14-9-7-22(4-3-12(9)24-21-14)13(23)6-15(18,19)20/h1-2,5H,3-4,6-7H2
• InChIKey: CBHFWWSQNWNMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(3,3,3-trifluoropropanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.841756
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6207108
• LogD (pH = 7.4): 2.620556
• Log P: 2.620713
• 摩尔折射率: 74.3678 cm^3
• 极化性: 27.723673 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: 2.03
• LOG S: -4.27
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2