3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 680198
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: c12c(noc2CCN(C1)C(=O)NCc1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)NCc1ccco1
• InChI: InChI=1S/C19H17N3O5/c23-19(20-9-13-2-1-7-24-13)22-6-5-15-14(10-22)18(21-27-15)12-3-4-16-17(8-12)26-11-25-16/h1-4,7-8H,5-6,9-11H2,(H,20,23)
• InChIKey: BWDOTXPARQLMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-(2-furylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8086815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5684297
• LogD (pH = 7.4): 1.5684298
• Log P: 1.56843
• Molar Refractivity: 94.7194 cm^3
• Polarizability: 37.04194 Å^3
• Polar Surface Area: 89.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.84
• Polar Surface Area: 89.97 Å^2
• Rotatable Bonds: 3