3-(2-fluorophenyl)-5-(2,4,6-trimethylbenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 448392
• Molecular Formular: C22H21FN2O2
• Molecular Mass: 364.4127432
• Monoisotopic Mass: 364.15870614
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2C)C)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O2/c1-13-10-14(2)20(15(3)11-13)22(26)25-9-8-19-17(12-25)21(24-27-19)16-6-4-5-7-18(16)23/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: OPHFPKHBIMBVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-(2,4,6-trimethylbenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-(2,4,6-trimethylbenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-(mesitylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8074865
• LogD (pH = 7.4): 4.8074865
• Log P: 4.8074865
• Molar Refractivity: 104.3861 cm^3
• Polarizability: 39.429195 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.99
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2