5-(2,4-difluorophenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 480223
• Molecular Formular: C17H16F2N4O3
• Molecular Mass: 362.3307464
• Monoisotopic Mass: 362.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C17H16F2N4O3/c1-10-11(8-23(2)21-10)7-20-17(24)15-6-13(26-22-15)9-25-16-4-3-12(18)5-14(16)19/h3-6,8H,7,9H2,1-2H3,(H,20,24)
• InChIKey: OOVDDJXGHIPLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.058782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.85316
• LogD (pH = 7.4): 1.8538507
• Log P: 1.8538681
• Molar Refractivity: 100.5967 cm^3
• Polarizability: 32.595356 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -5.51
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6