N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 395805
• Molecular Formular: C19H16F3N3O3
• Molecular Mass: 391.3438496
• Monoisotopic Mass: 391.11437605
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C19H16F3N3O3/c20-19(21,22)13-5-3-12(4-6-13)17-15-11-25(8-7-16(15)28-24-17)18(26)23-10-14-2-1-9-27-14/h1-6,9H,7-8,10-11H2,(H,23,26)
• InChIKey: MLZZOWNTNLRBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• Synonyms: N-(2-furylmethyl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.298527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8230448
• LogD (pH = 7.4): 2.8230445
• Log P: 2.823045
• Molar Refractivity: 94.9262 cm^3
• Polarizability: 35.65568 Å^3
• Polar Surface Area: 71.51 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: 3.19
• LOG S: -5.81
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 3