6-[(diethylamino)methyl]-7-hydroxy-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 207415
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(c(c2)CN(CC)CC)O)C)oc(=O)c1
• Canonical SMILES: CCN(Cc1cc2c(cc(=O)oc2c(c1O)C)c1cc2ccccc2oc1=O)CC
• InChI: InChI=1S/C24H23NO5/c1-4-25(5-2)13-16-11-18-17(12-21(26)30-23(18)14(3)22(16)27)19-10-15-8-6-7-9-20(15)29-24(19)28/h6-12,27H,4-5,13H2,1-3H3
• InChIKey: VVVHLBNPNCUKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-7-hydroxy-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-[(diethylamino)methyl]-7-hydroxy-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164263325
• PubChem CID: 5577207

CALCULATED PROPERTIES

• Acid pKa: 6.8932276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0663881
• LogD (pH = 7.4): 2.2861674
• Log P: 2.3659987
• Molar Refractivity: 115.7941 cm^3
• Polarizability: 43.75926 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds