[(2-ethoxyphenyl)methyl](ethyl)(1H-imidazol-2-ylmethyl)amine

• ChemBase ID: 548747
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c([nH]cc1)CN(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(Cc1ncc[nH]1)CC
• InChI: InChI=1S/C15H21N3O/c1-3-18(12-15-16-9-10-17-15)11-13-7-5-6-8-14(13)19-4-2/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)
• InChIKey: ZWDQKTMAVNOCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxyphenyl)methyl](ethyl)(1H-imidazol-2-ylmethyl)amine
• IUPAC Traditional name: [(2-ethoxyphenyl)methyl](ethyl)(1H-imidazol-2-ylmethyl)amine
• Synonyms: (2-ethoxybenzyl)ethyl(1H-imidazol-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1804279
• LogD (pH = 7.4): 2.0897713
• Log P: 2.1497567
• Molar Refractivity: 77.4555 cm^3
• Polarizability: 29.991322 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.26
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7