3-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}-4H-chromen-4-one

• ChemBase ID: 693614
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1coc2c(c1=O)cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23NO3/c1-16-7-9-17(10-8-16)13-22(11-12-24-2)14-18-15-25-20-6-4-3-5-19(20)21(18)23/h3-10,15H,11-14H2,1-2H3
• InChIKey: HDAFTAGJYSGGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1333847
• LogD (pH = 7.4): 3.5257518
• Log P: 3.6839254
• Molar Refractivity: 99.844 cm^3
• Polarizability: 38.399788 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -3.67
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 7