3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 313775
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C15H16F3N3O2/c1-9(2)7-10-8-12(23-21-10)14(22)20-13(15(16,17)18)11-5-3-4-6-19-11/h3-6,8-9,13H,7H2,1-2H3,(H,20,22)
• InChIKey: KGBXFBIRNYQLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.379936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6422436
• LogD (pH = 7.4): 2.6127045
• Log P: 2.6509275
• Molar Refractivity: 76.8495 cm^3
• Polarizability: 28.244364 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.21
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6