N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 598896
• Molecular Formular: C15H14N4O4
• Molecular Mass: 314.29606
• Monoisotopic Mass: 314.10150495
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O4/c1-21-9-14-17-13(19-23-14)8-16-15(20)11-7-12(22-18-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)
• InChIKey: HWFVVTHLSWRTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.364455
• LogD (pH = 7.4): 1.3644506
• Log P: 1.364455
• Molar Refractivity: 81.7503 cm^3
• Polarizability: 31.081911 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.16
• LOG S: -2.94
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6