(2R)-2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-2-phenylethan-1-ol

• ChemBase ID: 651819
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: N([C@H](c1ccccc1)CO)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C19H23NO2/c1-15(2)14-22-18-10-6-7-16(11-18)12-20-19(13-21)17-8-4-3-5-9-17/h3-11,19-21H,1,12-14H2,2H3/t19-/m0/s1
• InChIKey: MZNGLCKELGETEO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-2-phenylethan-1-ol
• IUPAC Traditional name: (2R)-2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]-2-phenylethanol
• Synonyms: (2R)-2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 35.42601 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.026582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.653167
• LogD (pH = 7.4): 2.3330266
• Log P: 3.4426727
• Molar Refractivity: 89.789 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -2.97