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

• ChemBase ID: 469274
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCOCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)14-3-1-12(2-4-14)17-15-11-24(8-5-16(15)27-23-17)18(25)13-6-9-26-10-7-13/h1-4,13H,5-11H2
• InChIKey: YNZJMXOUZYSKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxane-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 5-(oxane-4-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 5-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 2.5691998
• LogD (pH = 7.4): 2.5692005
• Log P: 2.5692005
• Molar Refractivity: 93.1 cm^3
• Polarizability: 35.356956 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -3.92
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2