N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 444998
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)OCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CN1CCOC1=O
• InChI: InChI=1S/C17H18F2N4O3/c1-10(21-16(24)9-22-5-6-26-17(22)25)13-8-20-23(11(13)2)15-4-3-12(18)7-14(15)19/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,21,24)
• InChIKey: RUSPVRGMRRJWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.560507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4712899
• LogD (pH = 7.4): 1.4713749
• Log P: 1.4713786
• 摩尔折射率: 89.693 cm^3
• 极化性: 33.933372 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: 1.74
• LOG S: -3.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5