N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 765905
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O4/c1-2-21-8-12(7-16(21)22)19-17(23)14-9-25-15(20-14)10-24-13-5-3-4-11(18)6-13/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: CTFIEUNPYVDMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7584297
• LogD (pH = 7.4): 0.75842506
• Log P: 0.75842977
• Molar Refractivity: 85.8391 cm^3
• Polarizability: 32.612244 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.97
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6