2-{[(3-ethoxyphenyl)methyl]({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino}ethan-1-ol

• ChemBase ID: 703852
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1nccn1c1ccc(cc1)OC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21-6-4-5-18(15-21)16-24(13-14-26)17-22-23-11-12-25(22)19-7-9-20(27-2)10-8-19/h4-12,15,26H,3,13-14,16-17H2,1-2H3
• InChIKey: HSAZBEWAELVDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-ethoxyphenyl)methyl]({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-ethoxyphenyl)methyl]({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})amino}ethanol
• Synonyms: 2-((3-ethoxybenzyl){[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 43.396057 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.591787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7114962
• LogD (pH = 7.4): 2.7585452
• Log P: 2.8268101
• Molar Refractivity: 120.456 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -3.88