{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 314676
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n1(c(ncc1)C)c1c(CNCc2c(OCC(=C)C)cccc2)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H25N3O/c1-17(2)16-26-22-11-7-5-9-20(22)15-23-14-19-8-4-6-10-21(19)25-13-12-24-18(25)3/h4-13,23H,1,14-16H2,2-3H3
• InChIKey: MGZMEXKNMBLJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: {[2-(2-methylimidazol-1-yl)phenyl]methyl}({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: 1-[2-(2-methyl-1H-imidazol-1-yl)phenyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15611638
• LogD (pH = 7.4): 2.6060338
• Log P: 3.9592369
• Molar Refractivity: 116.2156 cm^3
• Polarizability: 41.847206 Å^3
• Polar Surface Area: 39.08 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: 3.77
• LOG S: -3.94
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8