(2-ethoxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)methanol

• ChemBase ID: 349243
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1c([nH]cc1)CN(Cc1cc(c(cc1)OCC)CO)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H21N3O2/c1-3-20-14-5-4-12(8-13(14)11-19)9-18(2)10-15-16-6-7-17-15/h4-8,19H,3,9-11H2,1-2H3,(H,16,17)
• InChIKey: JOFWIELOQQCKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)methanol
• Synonyms: (2-ethoxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.96
• LOG S: -1.02
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 79.5228 cm^3
• Polarizability: 30.59493 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.614665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08529196
• LogD (pH = 7.4): 0.94211024
• Log P: 1.025599