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

• ChemBase ID: 202149
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C22H25NO5/c1-5-23(6-2)12-16-18(24)9-8-15-21(25)17(13-28-22(15)16)14-7-10-19(26-3)20(11-14)27-4/h7-11,13,24H,5-6,12H2,1-4H3
• InChIKey: LQDBMTBXSWCQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258059
• PubChem CID: 5574051

CALCULATED PROPERTIES

• Acid pKa: 5.3137918
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8419946
• LogD (pH = 7.4): 2.007625
• Log P: 2.0301716
• Molar Refractivity: 108.6874 cm^3
• Polarizability: 41.637634 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