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

• ChemBase ID: 210682
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(CN(CC(C)C)CC(C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC(CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)CC(C)C)C
• InChI: InChI=1S/C27H29NO5/c1-16(2)13-28(14-17(3)4)15-22-23(29)10-9-19-20(12-25(30)33-26(19)22)21-11-18-7-5-6-8-24(18)32-27(21)31/h5-12,16-17,29H,13-15H2,1-4H3
• InChIKey: FOYMDGCVLKGUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266592
• PubChem CID: 5643776

CALCULATED PROPERTIES

• Acid pKa: 5.9929476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0621743
• LogD (pH = 7.4): 3.6496503
• Log P: 3.6616817
• Molar Refractivity: 128.7441 cm^3
• Polarizability: 49.358505 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds