2-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 452932
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(n(ccn1)CC)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O3/c1-2-18-6-5-16-14(18)9-17-15(19)8-11-3-4-12-13(7-11)21-10-20-12/h3-7H,2,8-10H2,1H3,(H,17,19)
• InChIKey: XZKUTGQLAUUTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.003115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37305552
• LogD (pH = 7.4): 0.89373064
• Log P: 0.9106146
• Molar Refractivity: 76.3911 cm^3
• Polarizability: 29.557016 Å^3
• Polar Surface Area: 65.38 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: 0.66
• LOG S: -2.56
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4