5-(ethanesulfonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 701076
• Molecular Formular: C15H15F3N2O3S
• Molecular Mass: 360.3514096
• Monoisotopic Mass: 360.07554801
• SMILES: c12c(noc2CCN(S(=O)(=O)CC)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3S/c1-2-24(21,22)20-8-7-13-12(9-20)14(19-23-13)10-3-5-11(6-4-10)15(16,17)18/h3-6H,2,7-9H2,1H3
• InChIKey: GCDZBXMRTANTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethanesulfonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(ethanesulfonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(ethylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1522303
• LogD (pH = 7.4): 2.1522307
• Log P: 2.1522307
• Molar Refractivity: 82.8227 cm^3
• Polarizability: 32.200027 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -4.18
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 1