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

• ChemBase编号: 328348
• 分子式: C16H13F5N2O2
• 平均质量: 360.278636
• 单一同位素质量: 360.08971877
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(F)(F)F)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCC(F)(F)F
• InChI: InChI=1S/C16H13F5N2O2/c17-11-2-1-9(7-12(11)18)15-10-8-23(6-4-13(10)25-22-15)14(24)3-5-16(19,20)21/h1-2,7H,3-6,8H2
• InChIKey: LMIGGLXUAYUWBP-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]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: 3-(3,4-difluorophenyl)-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): 2.8910158
• LogD (pH = 7.4): 2.891016
• Log P: 2.891016
• 摩尔折射率: 78.8196 cm^3
• 极化性: 29.517075 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: 1.21
• LOG S: -4.6
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3