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

• ChemBase ID: 471241
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c12c(noc2CCN(C(=O)C(C(C)C)O)C1)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C17H19ClN2O3/c1-10(2)16(21)17(22)20-8-7-14-13(9-20)15(19-23-14)11-3-5-12(18)6-4-11/h3-6,10,16,21H,7-9H2,1-2H3
• InChIKey: QAUIMYOJCSHNCC-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-hydroxy-3-methylbutan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-3-methylbutan-1-one
• Synonyms: 1-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-methyl-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.513402
• LogD (pH = 7.4): 2.513401
• Log P: 2.5134022
• Molar Refractivity: 88.3721 cm^3
• Polarizability: 34.964745 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.46
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3