4-(benzyloxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanamide

• ChemBase ID: 854531
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(n(ccn1)C)CNC(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(NCc1nccn1C)CCCOCc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c1-19-10-9-17-15(19)12-18-16(20)8-5-11-21-13-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-13H2,1H3,(H,18,20)
• InChIKey: JVRCZUJRTUHKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanamide
• IUPAC Traditional name: 4-(benzyloxy)-N-[(1-methylimidazol-2-yl)methyl]butanamide
• Synonyms: 4-(benzyloxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6202615
• LogD (pH = 7.4): 1.1543493
• Log P: 1.1722589
• Molar Refractivity: 81.6741 cm^3
• Polarizability: 31.440655 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.16
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8