N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 398657
• Molecular Formular: C17H15F3N4O4
• Molecular Mass: 396.3206096
• Monoisotopic Mass: 396.10453964
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C17H15F3N4O4/c1-10-15(23-28-21-10)8-24(2)16(25)14-7-13(27-22-14)9-26-12-5-3-4-11(6-12)17(18,19)20/h3-7H,8-9H2,1-2H3
• InChIKey: CUVATEXXGVNSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0
• Log P: 2.35
• LOG S: -4.01

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9124459
• LogD (pH = 7.4): 1.9124459
• Log P: 1.9124459
• Molar Refractivity: 91.9793 cm^3
• Polarizability: 32.869102 Å^3
• Polar Surface Area: 94.49 Å^2