4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 440869
• Molecular Formular: C15H15F3N2O4S
• Molecular Mass: 376.3508096
• Monoisotopic Mass: 376.07046263
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc(c2oncc2)ccc1C
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCOC(C1)C(F)(F)F)c1ccno1
• InChI: InChI=1S/C15H15F3N2O4S/c1-10-2-3-11(12-4-5-19-24-12)8-13(10)25(21,22)20-6-7-23-14(9-20)15(16,17)18/h2-5,8,14H,6-7,9H2,1H3
• InChIKey: DUJLCWGHWOWWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(5-isoxazol-5-yl-2-methylphenyl)sulfonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -4.14
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.2681825
• LogD (pH = 7.4): 2.268185
• Log P: 2.268185
• Molar Refractivity: 83.701 cm^3
• Polarizability: 32.88515 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4