5-[(dimethylamino)methyl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase ID: 643654
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C15H17F3N4O2/c1-21(2)9-12-19-20-13(24-12)14(23)22(3)8-10-4-6-11(7-5-10)15(16,17)18/h4-7H,8-9H2,1-3H3
• InChIKey: GMQQUQVTNDJDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazole-2-carboxamide
• Synonyms: 5-[(dimethylamino)methyl]-N-methyl-N-[4-(trifluoromethyl)benzyl]-1,3,4-oxadiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5071721
• LogD (pH = 7.4): 1.2231712
• Log P: 1.2471076
• Molar Refractivity: 83.7886 cm^3
• Polarizability: 29.847483 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -2.98
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5