3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 219573
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(=O)oc2c(c(ccc2c1)O)CN(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1cc2ccc(c(c2oc1=O)CN(C)C)O
• InChI: InChI=1S/C20H21NO5/c1-21(2)11-15-16(22)7-5-13-9-14(20(23)26-19(13)15)12-6-8-17(24-3)18(10-12)25-4/h5-10,22H,11H2,1-4H3
• InChIKey: NMXTZBYQGIXQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164275483
• PubChem CID: 5513685

CALCULATED PROPERTIES

• Acid pKa: 6.592921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42842466
• LogD (pH = 7.4): 1.450592
• Log P: 1.4549489
• Molar Refractivity: 99.4507 cm^3
• Polarizability: 38.045403 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