N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 829016
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: n1(ncc(c1)CNC(=O)CN1C(=O)OCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN4O3/c16-12-1-3-13(4-2-12)20-9-11(8-18-20)7-17-14(21)10-19-5-6-23-15(19)22/h1-4,8-9H,5-7,10H2,(H,17,21)
• InChIKey: YCXTWWQSKZABCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.204887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71250886
• LogD (pH = 7.4): 0.71253985
• Log P: 0.7125403
• 摩尔折射率: 79.9081 cm^3
• 极化性: 30.585146 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.94
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5