8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 212368
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(=O)oc2c(c(ccc2c1)O)CN(CC)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)c(c2)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)13-18-19(24)9-7-14-11-17(22(25)28-21(14)18)16-12-15(26-3)8-10-20(16)27-4/h7-12,24H,5-6,13H2,1-4H3
• InChIKey: COEPRKNZIXSUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(diethylamino)methyl]-3-(2,5-dimethoxyphenyl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164268278
• PubChem CID: 6235775

CALCULATED PROPERTIES

• Acid pKa: 6.59225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0594699
• LogD (pH = 7.4): 2.0840526
• Log P: 2.1171417
• Molar Refractivity: 108.9479 cm^3
• Polarizability: 41.725567 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