N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 719453
• Molecular Formular: C17H18FN5O3
• Molecular Mass: 359.3549232
• Monoisotopic Mass: 359.13936768
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O3/c1-3-23-10-19-22-16(23)11(2)20-17(24)14-8-26-15(21-14)9-25-13-6-4-12(18)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,24)
• InChIKey: XAJOPWFAJYZSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.175079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0258281
• LogD (pH = 7.4): 1.0259324
• Log P: 1.0259403
• Molar Refractivity: 92.2395 cm^3
• Polarizability: 33.887173 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.15
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7