8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one

• ChemBase ID: 185772
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)c2c(c(c(c(c2)CC)O)CN(C)C)oc1C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CCc1cc2c(=O)c(c(oc2c(c1O)CN(C)C)C)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C24H27NO5/c1-6-15-10-17-23(27)21(14(3)30-24(17)18(22(15)26)12-25(4)5)16-11-20-19(9-13(16)2)28-7-8-29-20/h9-11,26H,6-8,12H2,1-5H3
• InChIKey: QUZIQEYEYJOHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

Database IDs

• PubChem SID: 164241682
• PubChem CID: 3520842

CALCULATED PROPERTIES

• Acid pKa: 5.567942
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.594959
• LogD (pH = 7.4): 2.7903352
• Log P: 2.8556147
• Molar Refractivity: 117.7237 cm^3
• Polarizability: 44.437416 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds