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

• ChemBase ID: 710973
• Molecular Formular: C17H14FN3O3
• Molecular Mass: 327.3097632
• Monoisotopic Mass: 327.10191954
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C17H14FN3O3/c18-13-4-1-5-14(7-13)23-11-16-21-15(10-24-16)17(22)20-9-12-3-2-6-19-8-12/h1-8,10H,9,11H2,(H,20,22)
• InChIKey: KZYMERIZOIOLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.535408 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.130509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5922472
• LogD (pH = 7.4): 1.6637541
• Log P: 1.6647748
• Molar Refractivity: 83.4454 cm^3

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