5-(2,4-difluorophenoxymethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 436509
• 分子式: C15H16F2N2O4
• 平均质量: 326.2953464
• 单一同位素质量: 326.10781344
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C15H16F2N2O4/c1-15(2,8-20)18-14(21)12-6-10(23-19-12)7-22-13-4-3-9(16)5-11(13)17/h3-6,20H,7-8H2,1-2H3,(H,18,21)
• InChIKey: QPOZOJYULVWGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(2-hydroxy-1,1-dimethylethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.406409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5772144
• LogD (pH = 7.4): 1.5772107
• Log P: 1.5772145
• 摩尔折射率: 77.8385 cm^3
• 极化性: 28.852291 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.05
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6