2-(2-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 507761
• Molecular Formular: C17H14FN3O3
• Molecular Mass: 327.3097632
• Monoisotopic Mass: 327.10191954
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1ccccn1
• InChI: InChI=1S/C17H14FN3O3/c18-13-6-1-2-7-15(13)23-11-16-21-14(10-24-16)17(22)20-9-12-5-3-4-8-19-12/h1-8,10H,9,11H2,(H,20,22)
• InChIKey: RVCPVBKARXNQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-fluorophenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-fluorophenoxy)methyl]-N-(2-pyridinylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7282779
• LogD (pH = 7.4): 1.7460073
• Log P: 1.7462467
• Molar Refractivity: 82.9232 cm^3
• Polarizability: 31.536526 Å^3
• Polar Surface Area: 77.25 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: 1.88
• LOG S: -4.36
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6