2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-phenylacetamide

• ChemBase ID: 438239
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4/c25-20(22-15-4-2-1-3-5-15)12-24-9-8-17-16(11-24)21(23-28-17)14-6-7-18-19(10-14)27-13-26-18/h1-7,10H,8-9,11-13H2,(H,22,25)
• InChIKey: OTBZGPIMFOAGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6865766
• LogD (pH = 7.4): 2.543197
• Log P: 2.5789704
• Molar Refractivity: 104.2332 cm^3
• Polarizability: 40.43927 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -4.33
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4