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

• ChemBase编号: 522236
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1noc(c1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O3/c1-11-7-16(21-25-11)20-17(24)10-23-6-5-15-14(9-23)18(22-26-15)12-3-2-4-13(19)8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,21,24)
• InChIKey: WWINMPQEWKCLBJ-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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8372327
• LogD (pH = 7.4): 2.248088
• Log P: 2.2570033
• 摩尔折射率: 95.5879 cm^3
• 极化性: 35.435764 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4