3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol

• ChemBase ID: 632141
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: c1(CN(Cc2ccc(cc2)C)CCOC)c(O)cccc1OC
• Canonical SMILES: COCCN(Cc1c(O)cccc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H25NO3/c1-15-7-9-16(10-8-15)13-20(11-12-22-2)14-17-18(21)5-4-6-19(17)23-3/h4-10,21H,11-14H2,1-3H3
• InChIKey: PDQCCEUGEWUYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• IUPAC Traditional name: 3-methoxy-2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenol
• Synonyms: 3-methoxy-2-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.943638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0238075
• LogD (pH = 7.4): 2.7536511
• Log P: 3.1102588
• Molar Refractivity: 93.7421 cm^3
• Polarizability: 36.23604 Å^3
• Polar Surface Area: 41.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.05
• Polar Surface Area: 41.93 Å^2