2-(2H-1,3-benzodioxol-5-yloxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 539503
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: n1c([nH]cc1)CN(C(=O)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O4/c1-17(7-13-15-4-5-16-13)14(18)8-19-10-2-3-11-12(6-10)21-9-20-11/h2-6H,7-9H2,1H3,(H,15,16)
• InChIKey: XCNNCYITNQECTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-(1,3-benzodioxol-5-yloxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.394002
• LogD (pH = 7.4): 0.21164988
• Log P: 0.23637038
• Molar Refractivity: 72.8827 cm^3
• Polarizability: 28.51716 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -2.8
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5