N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 494273
• Molecular Formular: C18H17F3N4O3
• Molecular Mass: 394.3477896
• Monoisotopic Mass: 394.12527508
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C18H17F3N4O3/c1-24-7-6-22-15(24)9-25(2)17(26)14-10-28-16(23-14)11-27-13-5-3-4-12(8-13)18(19,20)21/h3-8,10H,9,11H2,1-2H3
• InChIKey: UGBIKQIBBRQFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4709295
• LogD (pH = 7.4): 2.0019722
• Log P: 2.0196424
• Molar Refractivity: 93.4348 cm^3
• Polarizability: 34.383705 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.49
• LOG S: -2.49
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6