N-cyclobutyl-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 525576
• Molecular Formular: C16H15F3N2O3
• Molecular Mass: 340.2971096
• Monoisotopic Mass: 340.10347701
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)10-3-1-6-12(7-10)23-9-13-8-14(21-24-13)15(22)20-11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H,20,22)
• InChIKey: OAONHOQNOHIKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.30182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0727425
• LogD (pH = 7.4): 3.0727377
• Log P: 3.0727425
• Molar Refractivity: 79.8423 cm^3
• Polarizability: 29.174889 Å^3
• Polar Surface Area: 64.36 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: 3.38
• LOG S: -5.43
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5