N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 426436
• Molecular Formular: C18H17F3N4O3
• Molecular Mass: 394.3477896
• Monoisotopic Mass: 394.12527508
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C18H17F3N4O3/c1-24-7-6-22-16(24)10-25(2)17(26)15-9-14(28-23-15)11-27-13-5-3-4-12(8-13)18(19,20)21/h3-9H,10-11H2,1-2H3
• InChIKey: IPPGIIXXNNYRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7404182
• LogD (pH = 7.4): 2.271461
• Log P: 2.289131
• Molar Refractivity: 94.7179 cm^3
• Polarizability: 34.38771 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: 6
• H Donor: 0
• Log P: 1.95
• LOG S: -4.27
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6