1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 403302
• Molecular Formular: C19H15F2N3O2
• Molecular Mass: 355.3381064
• Monoisotopic Mass: 355.11323318
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ncccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cc1ccccn1
• InChI: InChI=1S/C19H15F2N3O2/c20-15-5-4-12(9-16(15)21)19-14-11-24(8-6-17(14)26-23-19)18(25)10-13-3-1-2-7-22-13/h1-5,7,9H,6,8,10-11H2
• InChIKey: VWTLDHMOWVDKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyridin-2-yl)ethanone
• Synonyms: 3-(3,4-difluorophenyl)-5-(2-pyridinylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5310326
• LogD (pH = 7.4): 2.5579133
• Log P: 2.5582678
• Molar Refractivity: 91.0014 cm^3
• Polarizability: 34.99605 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: 2.98
• LOG S: -4.2
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3