3-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 483517
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(Cc1coc2c(c1=O)cccc2)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H23NO4/c1-2-25-18-7-5-6-16(12-18)13-22(10-11-23)14-17-15-26-20-9-4-3-8-19(20)21(17)24/h3-9,12,15,23H,2,10-11,13-14H2,1H3
• InChIKey: HLADENYDGOWKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[(3-ethoxyphenyl)methyl](2-hydroxyethyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[(3-ethoxybenzyl)(2-hydroxyethyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4099356
• LogD (pH = 7.4): 2.629636
• Log P: 2.7265143
• Molar Refractivity: 101.2634 cm^3
• Polarizability: 39.070534 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.21
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 8