1-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)ethan-1-one

• ChemBase ID: 832798
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C(=O)(c1ccc(CN(Cc2ccc(cc2)C)CCOC)cc1)C
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25NO2/c1-16-4-6-18(7-5-16)14-21(12-13-23-3)15-19-8-10-20(11-9-19)17(2)22/h4-11H,12-15H2,1-3H3
• InChIKey: CSXVGJWPNKIFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086912
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6072888
• LogD (pH = 7.4): 3.2703419
• Log P: 3.6632092
• Molar Refractivity: 95.7008 cm^3
• Polarizability: 36.872032 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -3.65
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8