7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 198385
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCN(CC1)C)O)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C17H22N2O3/c1-11-12(2)17(21)22-16-13(11)4-5-15(20)14(16)10-19-8-6-18(3)7-9-19/h4-5,20H,6-10H2,1-3H3
• InChIKey: TXUYOJWVBZUXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164254295
• PubChem CID: 5417114

CALCULATED PROPERTIES

• Acid pKa: 6.7345314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37896183
• LogD (pH = 7.4): 0.7371743
• Log P: 0.70798534
• Molar Refractivity: 86.7614 cm^3
• Polarizability: 33.352203 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds