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

• ChemBase ID: 569986
• Molecular Formular: C16H14F2N4O3
• Molecular Mass: 348.3041664
• Monoisotopic Mass: 348.10339677
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCn1cccn1
• InChI: InChI=1S/C16H14F2N4O3/c17-12-3-1-4-13(18)15(12)24-10-11-9-14(21-25-11)16(23)19-6-8-22-7-2-5-20-22/h1-5,7,9H,6,8,10H2,(H,19,23)
• InChIKey: JGNRSTUXEKGJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.799613
• LogD (pH = 7.4): 1.7997373
• Log P: 1.7997457
• Molar Refractivity: 95.4816 cm^3
• Polarizability: 30.932804 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.160813

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -4.87
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7