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

• ChemBase ID: 818394
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-2-19(26)23(27)25-14-13-20-18(15-25)22(24-28-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,21H,2,13-15H2,1H3
• InChIKey: ZDYJQWGMSVEDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butane-1,2-dione
• IUPAC Traditional name: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butane-1,2-dione
• Synonyms: 1-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.331726
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.869526
• LogD (pH = 7.4): 3.8695261
• Log P: 3.8695261
• Molar Refractivity: 107.5672 cm^3
• Polarizability: 40.688488 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.04
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5