[2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol

• ChemBase ID: 610206
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(c(ccc(c1)CN(Cc1c(OC)cccc1)CCC)OC)CO
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccc(c(c1)CO)OC
• InChI: InChI=1S/C20H27NO3/c1-4-11-21(14-17-7-5-6-8-19(17)23-2)13-16-9-10-20(24-3)18(12-16)15-22/h5-10,12,22H,4,11,13-15H2,1-3H3
• InChIKey: LRTKOVVIRASFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol
• IUPAC Traditional name: [2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenyl]methanol
• Synonyms: (2-methoxy-5-{[(2-methoxybenzyl)(propyl)amino]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.675484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6643403
• LogD (pH = 7.4): 2.4316633
• Log P: 3.4357538
• Molar Refractivity: 98.2282 cm^3
• Polarizability: 38.15116 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -3.67
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9