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

• ChemBase ID: 219332
• Molecular Formular: C20H22ClNO5
• Molecular Mass: 391.84538
• Monoisotopic Mass: 391.11865049
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1CNCCOC)O.Cl
• Canonical SMILES: COCCNCc1c(O)ccc2c1oc(=O)cc2c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C20H21NO5.ClH/c1-24-10-9-21-12-17-18(22)8-7-15-16(11-19(23)26-20(15)17)13-3-5-14(25-2)6-4-13;/h3-8,11,21-22H,9-10,12H2,1-2H3;1H
• InChIKey: YAEMAFMTSDEOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275242
• PubChem CID: 45369663

CALCULATED PROPERTIES

• Acid pKa: 6.5459385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11505207
• LogD (pH = 7.4): 1.1052315
• Log P: 1.1363478
• Molar Refractivity: 107.8369 cm^3
• Polarizability: 37.987103 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds