2-(phenoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 833913
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-11-8-14-6-9-19-10-7-14)16-12-24-17(21-16)13-23-15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H,20,22)
• InChIKey: KDMZTQPAHVTAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(phenoxymethyl)-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-(phenoxymethyl)-N-[2-(4-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.694439
• LogD (pH = 7.4): 1.808992
• Log P: 1.810734
• Molar Refractivity: 87.984 cm^3
• Polarizability: 33.648556 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: 1.92
• LOG S: -4.05
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7