ethyl 4-[(6-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 204824
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O4/c1-3-23-18(22)20-8-6-19(7-9-20)12-14-11-17(21)24-16-5-4-13(2)10-15(14)16/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: WPGAHWLDIYUHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6-methyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(6-methyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164260734
• PubChem CID: 1770516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5212245
• LogD (pH = 7.4): 2.060408
• Log P: 2.074264
• Molar Refractivity: 91.0668 cm^3
• Polarizability: 34.90572 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds