ethyl 4-[(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 207202
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c12c(c(cc(=O)o1)CN1CCN(C(=O)OCC)CC1)ccc(c2C)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C18H22N2O5/c1-3-24-18(23)20-8-6-19(7-9-20)11-13-10-16(22)25-17-12(2)15(21)5-4-14(13)17/h4-5,10,21H,3,6-9,11H2,1-2H3
• InChIKey: FPKGOWSFMJPUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164263112
• PubChem CID: 5576905

CALCULATED PROPERTIES

• Acid pKa: 8.1927805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2842816
• LogD (pH = 7.4): 1.6943431
• Log P: 1.7706987
• Molar Refractivity: 93.0477 cm^3
• Polarizability: 35.53881 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds