4-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 196117
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c12c(CN3CCN(CC3)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C17H22N2O3/c1-3-12-10-16(21)22-17-13(12)4-5-15(20)14(17)11-19-8-6-18(2)7-9-19/h4-5,10,20H,3,6-9,11H2,1-2H3
• InChIKey: MORAZUGDTJBJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164252027
• PubChem CID: 5417099

CALCULATED PROPERTIES

• Acid pKa: 6.7445807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33528435
• LogD (pH = 7.4): 0.7883475
• Log P: 0.7606226
• Molar Refractivity: 87.0053 cm^3
• Polarizability: 33.35232 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds