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

• ChemBase ID: 548001
• Molecular Formular: C19H16ClN3O2
• Molecular Mass: 353.80224
• Monoisotopic Mass: 353.09310445
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1ccncc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)Cc1ccncc1
• InChI: InChI=1S/C19H16ClN3O2/c20-15-3-1-14(2-4-15)19-16-12-23(10-7-17(16)25-22-19)18(24)11-13-5-8-21-9-6-13/h1-6,8-9H,7,10-12H2
• InChIKey: COXHRFVKEQMSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3777344
• LogD (pH = 7.4): 2.4893742
• Log P: 2.4910583
• Molar Refractivity: 95.7454 cm^3
• Polarizability: 37.501682 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: 3.47
• LOG S: -3.96
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3