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

• ChemBase ID: 210779
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cccc(c2oc1=O)OC)C
• InChI: InChI=1S/C25H25NO6/c1-4-5-11-26(2)14-19-20(27)10-9-16-17(13-22(28)31-24(16)19)18-12-15-7-6-8-21(30-3)23(15)32-25(18)29/h6-10,12-13,27H,4-5,11,14H2,1-3H3
• InChIKey: PBFFYGCRKQOELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266689
• PubChem CID: 5580186

CALCULATED PROPERTIES

• Acid pKa: 6.4405637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4071841
• LogD (pH = 7.4): 2.321042
• Log P: 2.3431284
• Molar Refractivity: 121.5925 cm^3
• Polarizability: 46.36024 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds