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

• ChemBase ID: 213485
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: c1(c(=O)oc2c(c(ccc2c1C)O)CN(CC)CC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)c(c2C)c1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C23H27NO5/c1-6-24(7-2)13-18-19(25)11-10-16-14(3)21(23(26)29-22(16)18)17-9-8-15(27-4)12-20(17)28-5/h8-12,25H,6-7,13H2,1-5H3
• InChIKey: DOZFBNUAXNITAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269395
• PubChem CID: 6236188

CALCULATED PROPERTIES

• Acid pKa: 6.5581117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3878953
• LogD (pH = 7.4): 2.3878343
• Log P: 2.4173965
• Molar Refractivity: 113.2299 cm^3
• Polarizability: 43.565636 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds