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

• ChemBase ID: 354377
• Molecular Formular: C19H15F3N4O2
• Molecular Mass: 388.3432096
• Monoisotopic Mass: 388.1147104
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)N)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c20-19(21,22)13-3-1-11(2-4-13)17-14-10-26(8-6-15(14)28-25-17)16-9-12(18(23)27)5-7-24-16/h1-5,7,9H,6,8,10H2,(H2,23,27)
• InChIKey: DSEUVODSCLSLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine-4-carboxamide
• Synonyms: 2-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8504095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9795256
• LogD (pH = 7.4): 3.0390282
• Log P: 3.039846
• Molar Refractivity: 97.8116 cm^3
• Polarizability: 35.727814 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -4.03
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3