8-(azepan-1-ylmethyl)-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 189579
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: c1(c(=O)c2c(c(CN3CCCCCC3)c(cc2)O)oc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C22H22ClNO3/c23-16-7-5-15(6-8-16)19-14-27-22-17(21(19)26)9-10-20(25)18(22)13-24-11-3-1-2-4-12-24/h5-10,14,25H,1-4,11-13H2
• InChIKey: LUXRPLCOGZWQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azepan-1-ylmethyl)-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 8-(azepan-1-ylmethyl)-3-(4-chlorophenyl)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164245489
• PubChem CID: 5345050

CALCULATED PROPERTIES

• Acid pKa: 4.9642954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4288597
• LogD (pH = 7.4): 3.5291984
• Log P: 3.531823
• Molar Refractivity: 107.8116 cm^3
• Polarizability: 41.418343 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