3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 199180
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1coc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)10-14-16(22)7-6-13-19(23)15(11-26-20(13)14)12-5-8-17(24-3)18(9-12)25-4/h5-9,11,22H,10H2,1-4H3
• InChIKey: DSTIKNIEOHPCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164255090
• PubChem CID: 5572424

CALCULATED PROPERTIES

• Acid pKa: 5.3111033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1806386
• LogD (pH = 7.4): 1.2536372
• Log P: 1.3258078
• Molar Refractivity: 99.1902 cm^3
• Polarizability: 37.95787 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds