2-(2,3-difluorophenoxymethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 327889
• Molecular Formular: C15H13F2N5O4
• Molecular Mass: 365.2916264
• Monoisotopic Mass: 365.09356036
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H13F2N5O4/c1-7(13-20-15(24)22-21-13)18-14(23)9-5-26-11(19-9)6-25-10-4-2-3-8(16)12(10)17/h2-5,7H,6H2,1H3,(H,18,23)(H2,20,21,22,24)
• InChIKey: FVTSNBMYCUYLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenoxymethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2,3-difluorophenoxymethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2,3-difluorophenoxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382374
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0103847
• LogD (pH = 7.4): 0.97127295
• Log P: 1.0109109
• Molar Refractivity: 82.3065 cm^3
• Polarizability: 30.73626 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.2
• LOG S: -2.15
• Polar Surface Area: 125.9 Å^2
• Rotatable Bonds: 6