2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyloxan-4-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 832707
• Molecular Formular: C19H22N2O6
• Molecular Mass: 374.38778
• Monoisotopic Mass: 374.14778643
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H22N2O6/c1-19(2)8-12(5-6-27-19)20-18(22)14-9-24-17(21-14)10-23-13-3-4-15-16(7-13)26-11-25-15/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3,(H,20,22)
• InChIKey: DUSNEUYWGNCLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyloxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyloxan-4-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2968434
• LogD (pH = 7.4): 1.296839
• Log P: 1.2968434
• Molar Refractivity: 94.0727 cm^3
• Polarizability: 36.687885 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -3.59
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 5