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

• ChemBase编号: 331370
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-16-7-6-13(10-17(16)22)20-15-11-25(9-8-18(15)27-24-20)12-19(26)23-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,23,26)
• InChIKey: FDQLYUXGIRNHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide
• 别名: 2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.5006485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.429845
• LogD (pH = 7.4): 3.21214
• Log P: 3.2411408
• 摩尔折射率: 98.8991 cm^3
• 极化性: 37.308624 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4