N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 595550
• Molecular Formular: C17H16F3N5O3
• Molecular Mass: 395.3358496
• Monoisotopic Mass: 395.12052406
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C17H16F3N5O3/c1-11(7-25-10-21-9-22-25)23-16(26)15-6-14(28-24-15)8-27-13-4-2-3-12(5-13)17(18,19)20/h2-6,9-11H,7-8H2,1H3,(H,23,26)
• InChIKey: KFIQPPPUQCZNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1220076
• LogD (pH = 7.4): 2.1222377
• Log P: 2.1222458
• Molar Refractivity: 104.6154 cm^3
• Polarizability: 33.66385 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -4.94
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7