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

• ChemBase ID: 579233
• Molecular Formular: C19H16F3N3O3
• Molecular Mass: 391.3438496
• Monoisotopic Mass: 391.11437605
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2C)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F3N3O3/c1-10-16(11(2)27-23-10)18(26)25-8-7-15-14(9-25)17(24-28-15)12-3-5-13(6-4-12)19(20,21)22/h3-6H,7-9H2,1-2H3
• InChIKey: AUVCLHMINAONGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1,2-oxazole
• Synonyms: 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 2.6978364
• LogD (pH = 7.4): 2.697846
• Log P: 2.697846
• Molar Refractivity: 96.203 cm^3
• Polarizability: 35.15648 Å^3
• Polar Surface Area: 72.37 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: 2.9
• LOG S: -5.32
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 2