3-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 720708
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(cncc1)c1ccc(CN(C(CC(=O)NC)C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C16H22N4O/c1-13(10-16(21)17-2)19(3)11-14-4-6-15(7-5-14)20-9-8-18-12-20/h4-9,12-13H,10-11H2,1-3H3,(H,17,21)
• InChIKey: FKUSNXIHZLETHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[4-(imidazol-1-yl)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[[4-(1H-imidazol-1-yl)benzyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.256172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5667634
• LogD (pH = 7.4): -0.72617793
• Log P: 1.2261117
• Molar Refractivity: 94.4708 cm^3
• Polarizability: 33.044907 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.34
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6