7-hydroxy-6-{[(2-methoxyethyl)amino]methyl}-8-methyl-4-phenyl-2H-chromen-2-one hydrochloride

• ChemBase ID: 219396
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: c12c(c(c(c(c2)CNCCOC)O)C)oc(=O)cc1c1ccccc1.Cl
• Canonical SMILES: COCCNCc1cc2c(cc(=O)oc2c(c1O)C)c1ccccc1.Cl
• InChI: InChI=1S/C20H21NO4.ClH/c1-13-19(23)15(12-21-8-9-24-2)10-17-16(11-18(22)25-20(13)17)14-6-4-3-5-7-14;/h3-7,10-11,21,23H,8-9,12H2,1-2H3;1H
• InChIKey: XSIISONHGIGMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-{[(2-methoxyethyl)amino]methyl}-8-methyl-4-phenyl-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 7-hydroxy-6-{[(2-methoxyethyl)amino]methyl}-8-methyl-4-phenylchromen-2-one hydrochloride

Database IDs

• PubChem SID: 164275306
• PubChem CID: 52994253

CALCULATED PROPERTIES

• Acid pKa: 6.9943023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39755118
• LogD (pH = 7.4): 1.6687952
• Log P: 1.7656769
• Molar Refractivity: 106.4149 cm^3
• Polarizability: 37.231827 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds