4-(azepan-1-ylmethyl)-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase ID: 206706
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCCC2)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c24-20-13-19-17(15-23-10-6-1-2-7-11-23)12-22(25)26-21(19)14-18(20)16-8-4-3-5-9-16/h3-5,8-9,12-14,24H,1-2,6-7,10-11,15H2
• InChIKey: IYFDPSFCUXUCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-6-hydroxy-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164262616
• PubChem CID: 1776939

CALCULATED PROPERTIES

• Acid pKa: 9.154744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4050455
• LogD (pH = 7.4): 3.165236
• Log P: 3.8001912
• Molar Refractivity: 103.1922 cm^3
• Polarizability: 40.973003 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds