4-methyl-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 196944
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H20N2O4/c1-12-9-17(21)23-15-10-13(3-4-14(12)15)22-11-16(20)19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: SZVMRUVIWJRGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252854
• PubChem CID: 907425

CALCULATED PROPERTIES

• Acid pKa: 16.563013
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.527481
• LogD (pH = 7.4): 0.7701582
• Log P: 0.8905954
• Molar Refractivity: 86.0441 cm^3
• Polarizability: 33.128616 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds