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

• ChemBase ID: 189700
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: c1(c(=O)c2c(c(CN(CC(C)C)CC(C)C)c(cc2)O)oc1)c1ccccc1
• Canonical SMILES: CC(CN(Cc1c(O)ccc2c1occ(c2=O)c1ccccc1)CC(C)C)C
• InChI: InChI=1S/C24H29NO3/c1-16(2)12-25(13-17(3)4)14-20-22(26)11-10-19-23(27)21(15-28-24(19)20)18-8-6-5-7-9-18/h5-11,15-17,26H,12-14H2,1-4H3
• InChIKey: YZRZHQQMBWDZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245610
• PubChem CID: 5428643

CALCULATED PROPERTIES

• Acid pKa: 4.865624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0352077
• LogD (pH = 7.4): 4.1228247
• Log P: 4.1215806
• Molar Refractivity: 113.7522 cm^3
• Polarizability: 43.985825 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds