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

• ChemBase ID: 645255
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C17H16N4O5/c1-10(16-18-4-5-19-16)20-17(22)12-7-24-15(21-12)8-23-11-2-3-13-14(6-11)26-9-25-13/h2-7,10H,8-9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: YRXNVETZYMJBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2910079
• LogD (pH = 7.4): 0.86503553
• Log P: 0.88643944
• Molar Refractivity: 87.9285 cm^3
• Polarizability: 33.947422 Å^3
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.18
• LOG S: -2.95
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 6