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

• ChemBase ID: 737227
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c12c(noc1CCN(C2)CC(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N3O4/c16-14(19)7-18-4-3-11-10(6-18)15(17-22-11)9-1-2-12-13(5-9)21-8-20-12/h1-2,5H,3-4,6-8H2,(H2,16,19)
• InChIKey: FTGMAYXXYRRBNU-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]acetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 77.7781 cm^3
• Polarizability: 30.878939 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.154284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47840154
• LogD (pH = 7.4): 0.30835462
• Log P: 0.337726

供应商提供(Chembridge)

• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -2.9