2-[3-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase ID: 746618
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(CN(Cc2cc(OCCO)ccc2)CCC)c(OC)cccc1
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C20H27NO3/c1-3-11-21(16-18-8-4-5-10-20(18)23-2)15-17-7-6-9-19(14-17)24-13-12-22/h4-10,14,22H,3,11-13,15-16H2,1-2H3
• InChIKey: PMFKSKWCKJUCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)phenoxy]ethanol
• Synonyms: 2-(3-{[(2-methoxybenzyl)(propyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7516586
• LogD (pH = 7.4): 2.5199993
• Log P: 3.5130014
• Molar Refractivity: 97.7046 cm^3
• Polarizability: 38.15737 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -3.81
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10