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

• ChemBase编号: 433344
• 分子式: C15H16F2N2O5
• 平均质量: 342.2947464
• 单一同位素质量: 342.10272806
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)(CO)C
• InChI: InChI=1S/C15H16F2N2O5/c1-15(7-20,8-21)18-14(22)12-5-10(24-19-12)6-23-13-3-2-9(16)4-11(13)17/h2-5,20-21H,6-8H2,1H3,(H,18,22)
• InChIKey: MEHXSNIFKIAONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.375238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.53030443
• LogD (pH = 7.4): 0.5303004
• Log P: 0.5303045
• 摩尔折射率: 79.3822 cm^3
• 极化性: 29.557941 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.23
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7