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

• ChemBase ID: 573253
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12c(noc1CCN(C2)CC(=O)NC(CC)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCC(NC(=O)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-4-20(2,3)21-18(24)11-23-8-7-15-14(10-23)19(22-27-15)13-5-6-16-17(9-13)26-12-25-16/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,21,24)
• InChIKey: QUCQYBSIWQNGCB-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-(2-methylbutan-2-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]-N-(2-methylbutan-2-yl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(1,1-dimethylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0131936
• LogD (pH = 7.4): 2.075013
• Log P: 2.1378841
• Molar Refractivity: 101.0044 cm^3
• Polarizability: 40.067036 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5