2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 316057
• Molecular Formular: C15H13FN4O3
• Molecular Mass: 316.2871232
• Monoisotopic Mass: 316.09716852
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1ncc[nH]1
• InChI: InChI=1S/C15H13FN4O3/c16-10-3-1-2-4-12(10)22-9-14-20-11(8-23-14)15(21)19-7-13-17-5-6-18-13/h1-6,8H,7,9H2,(H,17,18)(H,19,21)
• InChIKey: FYHSAEMYKNZCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.011964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20385912
• LogD (pH = 7.4): 0.8121143
• Log P: 0.83714366
• Molar Refractivity: 77.8841 cm^3
• Polarizability: 29.319134 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: 1.2
• LOG S: -3.78
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6