5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 570098
• Molecular Formular: C17H16F2N4O3
• Molecular Mass: 362.3307464
• Monoisotopic Mass: 362.11904683
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H16F2N4O3/c1-9-12(10(2)22-21-9)7-20-17(24)15-6-11(26-23-15)8-25-16-13(18)4-3-5-14(16)19/h3-6H,7-8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: UAYSHCWBCCXXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.397811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9269258
• LogD (pH = 7.4): 1.9296789
• Log P: 1.9297533
• Molar Refractivity: 90.5304 cm^3
• Polarizability: 32.59763 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.06
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6