5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 470031
• Molecular Formular: C19H15N3O5
• Molecular Mass: 365.3395
• Monoisotopic Mass: 365.1011706
• SMILES: c12c(noc2CCN(C(=O)c2c[nH]c(=O)cc2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15N3O5/c23-17-4-2-12(8-20-17)19(24)22-6-5-14-13(9-22)18(21-27-14)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8H,5-6,9-10H2,(H,20,23)
• InChIKey: YCWNHQRBPXEDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.25
• LOG S: -2.96
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.5688371
• LogD (pH = 7.4): 0.5685911
• Log P: 0.5688411
• Molar Refractivity: 95.5433 cm^3
• Polarizability: 36.808468 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.587069
• H Acceptors: 5
• H Donor: 1