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

• ChemBase ID: 213595
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)oc2c(CN3CCCCCC3)c(ccc2c1)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(c(c2oc1=O)CN1CCCCCC1)O
• InChI: InChI=1S/C24H27NO5/c1-28-17-8-9-18(22(14-17)29-2)19-13-16-7-10-21(26)20(23(16)30-24(19)27)15-25-11-5-3-4-6-12-25/h7-10,13-14,26H,3-6,11-12,15H2,1-2H3
• InChIKey: VOBOQLHWHJWFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269505
• PubChem CID: 6221759

CALCULATED PROPERTIES

• Acid pKa: 6.5940695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6145322
• LogD (pH = 7.4): 2.640652
• Log P: 2.6819577
• Molar Refractivity: 116.1937 cm^3
• Polarizability: 44.68016 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds