({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase ID: 594653
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1(c(cnc1)CNCc1cc(OCC(=C)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H27N3O/c1-15(2)12-22-14-21-11-18(22)10-20-9-17-6-5-7-19(8-17)23-13-16(3)4/h5-8,11,14-15,20H,3,9-10,12-13H2,1-2,4H3
• InChIKey: RIUJVDPUUIZPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC Traditional name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• Synonyms: 1-(1-isobutyl-1H-imidazol-5-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9379957
• LogD (pH = 7.4): 2.622434
• Log P: 3.3425179
• Molar Refractivity: 95.2997 cm^3
• Polarizability: 37.05005 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.09
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 9