N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)acetamide

• ChemBase ID: 706386
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c([nH]cc1)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C14H18N4O/c1-11(19)17-13-5-3-12(4-6-13)9-18(2)10-14-15-7-8-16-14/h3-8H,9-10H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: ALHZILNWEBEJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33818394
• LogD (pH = 7.4): 0.7362608
• Log P: 0.8315225
• Molar Refractivity: 76.3581 cm^3
• Polarizability: 28.660196 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -1.59
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5