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

• ChemBase编号: 788295
• 分子式: C21H17F3N2O2
• 平均质量: 386.3670896
• 单一同位素质量: 386.12421245
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1c(F)cccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCc1ccccc1F
• InChI: InChI=1S/C21H17F3N2O2/c22-16-4-2-1-3-13(16)6-8-20(27)26-10-9-19-15(12-26)21(25-28-19)14-5-7-17(23)18(24)11-14/h1-5,7,11H,6,8-10,12H2
• InChIKey: TZYKSQUFLLEGME-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-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[3-(2-fluorophenyl)propanoyl]-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): 3.9773602
• LogD (pH = 7.4): 3.9773605
• Log P: 3.9773605
• 摩尔折射率: 98.3477 cm^3
• 极化性: 37.421 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: 2.98
• LOG S: -5.44
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4