6,8-bis(azepan-1-ylmethyl)-5,7-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 190989
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: c12c(c(c(c(c1O)CN1CCCCCC1)O)CN1CCCCCC1)oc(cc2=O)c1ccccc1
• Canonical SMILES: Oc1c(CN2CCCCCC2)c(O)c2c(c1CN1CCCCCC1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C29H36N2O4/c32-24-18-25(21-12-6-5-7-13-21)35-29-23(20-31-16-10-3-4-11-17-31)27(33)22(28(34)26(24)29)19-30-14-8-1-2-9-15-30/h5-7,12-13,18,33-34H,1-4,8-11,14-17,19-20H2
• InChIKey: JOFIONYCWNNVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-bis(azepan-1-ylmethyl)-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6,8-bis(azepan-1-ylmethyl)-5,7-dihydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164246899
• PubChem CID: 1279267

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5865158
• LogD (pH = 7.4): 3.1105635
• Log P: 3.2552452
• Molar Refractivity: 141.5044 cm^3
• Polarizability: 53.850018 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7637286

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds