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

• ChemBase ID: 392316
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(OCC(=C)C)c(CN[C@H](c2ccccc2)CO)cccc1OC
• Canonical SMILES: OC[C@@H](c1ccccc1)NCc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C20H25NO3/c1-15(2)14-24-20-17(10-7-11-19(20)23-3)12-21-18(13-22)16-8-5-4-6-9-16/h4-11,18,21-22H,1,12-14H2,2-3H3/t18-/m0/s1
• InChIKey: JOXNRHDRGMELRM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91414684
• LogD (pH = 7.4): 2.642183
• Log P: 3.2850013
• Molar Refractivity: 96.2522 cm^3
• Polarizability: 37.920742 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -2.96
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9