8-methoxy-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-chromen-2-one

• ChemBase ID: 191165
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C22H22N2O5/c1-27-18-8-4-3-7-17(18)23-10-12-24(13-11-23)21(25)16-14-15-6-5-9-19(28-2)20(15)29-22(16)26/h3-9,14H,10-13H2,1-2H3
• InChIKey: FBJBFWZBMMRIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 8-methoxy-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one

Database IDs

• PubChem SID: 164247075
• PubChem CID: 1143436

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4336805
• LogD (pH = 7.4): 2.4339066
• Log P: 2.4339094
• Molar Refractivity: 108.7135 cm^3
• Polarizability: 41.17579 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds