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

• ChemBase ID: 752301
• Molecular Formular: C14H14F2N2O5
• Molecular Mass: 328.2681664
• Monoisotopic Mass: 328.087078
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1noc(c1)COc1ccc(c(c1)F)F)CO
• InChI: InChI=1S/C14H14F2N2O5/c15-11-2-1-9(3-12(11)16)22-7-10-4-13(18-23-10)14(21)17-8(5-19)6-20/h1-4,8,19-20H,5-7H2,(H,17,21)
• InChIKey: HWARWSLOIUREGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.24745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24972773
• LogD (pH = 7.4): 0.24972233
• Log P: 0.2497278
• Molar Refractivity: 74.744 cm^3
• Polarizability: 27.75328 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: -0.11
• LOG S: -2.81
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 7