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

• ChemBase ID: 765022
• Molecular Formular: C17H14FN3O3
• Molecular Mass: 327.3097632
• Monoisotopic Mass: 327.10191954
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H14FN3O3/c18-13-1-3-14(4-2-13)23-11-16-21-15(10-24-16)17(22)20-9-12-5-7-19-8-6-12/h1-8,10H,9,11H2,(H,20,22)
• InChIKey: BQIVNJGPEUBKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 83.4454 cm^3
• Polarizability: 31.534996 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.155663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5550909
• LogD (pH = 7.4): 1.6631471
• Log P: 1.6647748

供应商提供(Chembridge)

• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.92