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

• ChemBase编号: 860896
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c12c(noc1CCN(C2)C(=O)CNC(=O)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C16H16FN3O3/c1-10(21)18-8-15(22)20-7-6-14-12(9-20)16(19-23-14)11-4-2-3-5-13(11)17/h2-5H,6-9H2,1H3,(H,18,21)
• InChIKey: FRUCRMSSYDMKJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.999828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30776465
• LogD (pH = 7.4): 0.3077552
• Log P: 0.30776486
• 摩尔折射率: 81.3955 cm^3
• 极化性: 31.548904 Å^3
• 极化表面积: 75.44 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: 0.38
• LOG S: -2.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3