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

• ChemBase ID: 209628
• Molecular Formular: C26H27NO8
• Molecular Mass: 481.49448
• Monoisotopic Mass: 481.17366683
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(CCOC)CCOC)oc(=O)c1
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC)CCOC
• InChI: InChI=1S/C26H27NO8/c1-31-11-9-27(10-12-32-2)15-20-21(28)8-7-17-18(14-23(29)34-25(17)20)19-13-16-5-4-6-22(33-3)24(16)35-26(19)30/h4-8,13-14,28H,9-12,15H2,1-3H3
• InChIKey: IABIHUHBOFOQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265538
• PubChem CID: 5578624

CALCULATED PROPERTIES

• Acid pKa: 6.4295316
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.17308064
• LogD (pH = 7.4): 1.0559617
• Log P: 1.0193563
• Molar Refractivity: 129.8059 cm^3
• Polarizability: 49.619892 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds