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

• ChemBase ID: 859362
• Molecular Formular: C17H14N4O5
• Molecular Mass: 354.31686
• Monoisotopic Mass: 354.09641957
• SMILES: c12c(noc2CCN(C(=O)c2[nH]c(=O)[nH]c2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N4O5/c22-16(11-6-18-17(23)19-11)21-4-3-12-10(7-21)15(20-26-12)9-1-2-13-14(5-9)25-8-24-13/h1-2,5-6H,3-4,7-8H2,(H2,18,19,23)
• InChIKey: ZBWXUQBWQGMWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.122388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.37658033
• LogD (pH = 7.4): 0.36914194
• Log P: 0.37667668
• Molar Refractivity: 89.1487 cm^3
• Polarizability: 34.546314 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -2.88
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 2