N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 822987
• Molecular Formular: C17H14F4N4O3
• Molecular Mass: 398.3116728
• Monoisotopic Mass: 398.10020321
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F4N4O3/c1-9-4-13(25-28-9)16-24-23-15(27-16)3-2-14(26)22-8-10-5-11(17(19,20)21)7-12(18)6-10/h4-7H,2-3,8H2,1H3,(H,22,26)
• InChIKey: GSPIRUPDIQZUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.727982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0390973
• LogD (pH = 7.4): 2.0390954
• Log P: 2.0390973
• Molar Refractivity: 101.1605 cm^3
• Polarizability: 32.77402 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -5.58
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6