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

• ChemBase ID: 211562
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(=O)oc2c(c(ccc2c1)O)CN(CC)CC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)c(c2)c1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)13-18-19(24)10-7-14-11-17(22(25)28-21(14)18)16-9-8-15(26-3)12-20(16)27-4/h7-12,24H,5-6,13H2,1-4H3
• InChIKey: PZXNREQGQRJPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267472
• PubChem CID: 6217205

CALCULATED PROPERTIES

• Acid pKa: 6.5928164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0590006
• LogD (pH = 7.4): 2.0839894
• Log P: 2.117135
• Molar Refractivity: 108.9479 cm^3
• Polarizability: 41.72579 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds