ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase ID: 773417
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(c[nH]c1)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1c[nH]cn1)CC
• InChI: InChI=1S/C16H21N3O/c1-3-9-20-16-8-6-5-7-14(16)11-19(4-2)12-15-10-17-13-18-15/h3,5-8,10,13H,1,4,9,11-12H2,2H3,(H,17,18)
• InChIKey: CGVQVEWIXSRCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC Traditional name: ethyl(1H-imidazol-4-ylmethyl){[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• Synonyms: N-[2-(allyloxy)benzyl]-N-(1H-imidazol-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2465641
• LogD (pH = 7.4): 2.406066
• Log P: 2.532504
• Molar Refractivity: 82.0204 cm^3
• Polarizability: 31.597603 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -2.56
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8