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

• ChemBase ID: 708312
• Molecular Formular: C19H19F3N2O2
• Molecular Mass: 364.3615696
• Monoisotopic Mass: 364.13986252
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)17-15-11-24(10-9-16(15)26-23-17)18(25)13-3-1-2-4-13/h5-8,13H,1-4,9-11H2
• InChIKey: XHJKCOBCOGUXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8171277
• LogD (pH = 7.4): 3.8171282
• Log P: 3.8171282
• Molar Refractivity: 90.9505 cm^3
• Polarizability: 34.608402 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.84
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2