8-(azepan-1-ylmethyl)-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 213582
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(=O)oc2c(CN3CCCCCC3)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN1CCCCCC1)O)OC
• InChI: InChI=1S/C25H29NO5/c1-16-18-9-10-21(27)20(15-26-12-6-4-5-7-13-26)24(18)31-25(28)23(16)19-14-17(29-2)8-11-22(19)30-3/h8-11,14,27H,4-7,12-13,15H2,1-3H3
• InChIKey: QTDOGLUBOOLBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(azepan-1-ylmethyl)-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-(azepan-1-ylmethyl)-3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164269492
• PubChem CID: 6221754

CALCULATED PROPERTIES

• Acid pKa: 6.558639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9470484
• LogD (pH = 7.4): 2.9479284
• Log P: 2.985165
• Molar Refractivity: 120.4757 cm^3
• Polarizability: 46.519966 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds