1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 545113
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c12c(noc2CCN(C(=O)C(=O)CC(C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H20N2O5/c1-11(2)7-14(22)19(23)21-6-5-15-13(9-21)18(20-26-15)12-3-4-16-17(8-12)25-10-24-16/h3-4,8,11H,5-7,9-10H2,1-2H3
• InChIKey: PAGYKTITYNVMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-methyl-1-oxo-2-pentanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6149228
• LogD (pH = 7.4): 2.614923
• Log P: 2.614923
• Molar Refractivity: 93.265 cm^3
• Polarizability: 36.86983 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.83
• LOG S: -2.56
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 3