8-{[bis(2-methylpropyl)amino]methyl}-6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 191106
• Molecular Formular: C28H35N3O3
• Molecular Mass: 461.5958
• Monoisotopic Mass: 461.267842
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN(CC(C)C)CC(C)C)oc2)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN(CC(C)C)CC(C)C)occ(c2=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-7-19-12-20-26(33)22(28-29-23-10-8-9-11-24(23)30(28)6)16-34-27(20)21(25(19)32)15-31(13-17(2)3)14-18(4)5/h8-12,16-18,32H,7,13-15H2,1-6H3
• InChIKey: JPIKJLGSKQFAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[bis(2-methylpropyl)amino]methyl}-6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 8-{[bis(2-methylpropyl)amino]methyl}-6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164247016
• PubChem CID: 1325277

CALCULATED PROPERTIES

• Acid pKa: 5.099942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.811553
• LogD (pH = 7.4): 4.9527164
• Log P: 4.9512362
• Molar Refractivity: 136.6788 cm^3
• Polarizability: 53.684845 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds