3-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 485619
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1c(oc(n1)CNC(=O)C1ON=C(C1)CC)c1ccccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H16N4O3/c1-2-11-8-12(22-19-11)14(20)16-9-13-17-18-15(21-13)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,16,20)
• InChIKey: SZQSJSNKBBPNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-ethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.162319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0407771
• LogD (pH = 7.4): 1.0430843
• Log P: 1.0431205
• Molar Refractivity: 89.7816 cm^3
• Polarizability: 30.538364 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.06
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5