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

• ChemBase ID: 644609
• Molecular Formular: C20H16FN3O4
• Molecular Mass: 381.3571432
• Monoisotopic Mass: 381.11248423
• SMILES: c12c(noc2CCN(C(=O)Nc2cc3c(OCO3)cc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16FN3O4/c21-13-3-1-2-12(8-13)19-15-10-24(7-6-16(15)28-23-19)20(25)22-14-4-5-17-18(9-14)27-11-26-17/h1-5,8-9H,6-7,10-11H2,(H,22,25)
• InChIKey: LFEAYWVMVIFIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9439802
• LogD (pH = 7.4): 2.9439802
• Log P: 2.9439805
• Molar Refractivity: 99.4907 cm^3
• Polarizability: 37.987366 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -4.85
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2