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

• ChemBase ID: 433344
• Molecular Formular: C15H16F2N2O5
• Molecular Mass: 342.2947464
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.53030443
• LogD (pH = 7.4): 0.5303004
• Log P: 0.5303045
• Molar Refractivity: 79.3822 cm^3
• Polarizability: 29.557941 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.26
• LOG S: -3.23
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7