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

• ChemBase ID: 563720
• Molecular Formular: C19H14F3N3O2
• Molecular Mass: 373.3285696
• Monoisotopic Mass: 373.10381136
• SMILES: c12c(noc2CCN(C(=O)c2cnccc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)14-5-3-12(4-6-14)17-15-11-25(9-7-16(15)27-24-17)18(26)13-2-1-8-23-10-13/h1-6,8,10H,7,9,11H2
• InChIKey: KGWYDZQCFPLPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridine
• IUPAC Traditional name: 3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyridine
• Synonyms: 5-(3-pyridinylcarbonyl)-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): 2.7797775
• LogD (pH = 7.4): 2.7846344
• Log P: 2.7846966
• Molar Refractivity: 92.8629 cm^3
• Polarizability: 34.63331 Å^3
• Polar Surface Area: 59.23 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: 2.76
• LOG S: -4.44
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2