8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 209750
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C24H23NO5/c1-3-4-11-25(2)14-19-20(26)10-9-16-17(13-22(27)30-23(16)19)18-12-15-7-5-6-8-21(15)29-24(18)28/h5-10,12-13,26H,3-4,11,14H2,1-2H3
• InChIKey: FPWUWMIGSYIKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-{[butyl(methyl)amino]methyl}-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164265660
• PubChem CID: 5578720

CALCULATED PROPERTIES

• Acid pKa: 6.440601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5648237
• LogD (pH = 7.4): 2.4787092
• Log P: 2.5007982
• Molar Refractivity: 115.1293 cm^3
• Polarizability: 43.834198 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds