N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 546528
• Molecular Formular: C18H14F3N3O3
• Molecular Mass: 377.3172696
• Monoisotopic Mass: 377.09872598
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1ccncc1
• InChI: InChI=1S/C18H14F3N3O3/c19-18(20,21)13-2-1-3-14(8-13)26-11-16-24-15(10-27-16)17(25)23-9-12-4-6-22-7-5-12/h1-8,10H,9,11H2,(H,23,25)
• InChIKey: GOVLMQMWWYVLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(4-pyridinylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.155663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2902374
• LogD (pH = 7.4): 2.3982935
• Log P: 2.3999214
• Molar Refractivity: 89.2027 cm^3
• Polarizability: 33.014076 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.0
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6