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

• ChemBase编号: 683984
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C14H14FN3O2/c15-10-3-1-2-9(6-10)14-11-7-18(8-13(16)19)5-4-12(11)20-17-14/h1-3,6H,4-5,7-8H2,(H2,16,19)
• InChIKey: NZTWNKUDTRLOLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.017638244
• LogD (pH = 7.4): 0.8259657
• Log P: 0.8571945
• 摩尔折射率: 72.2276 cm^3
• 极化性: 28.067572 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.54
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3