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

• ChemBase ID: 204324
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C18H22N2O5/c1-3-24-18(22)20-8-6-19(7-9-20)12-13-10-17(21)25-16-11-14(23-2)4-5-15(13)16/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: VYCUWJWGEABIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260234
• PubChem CID: 1768425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9311332
• LogD (pH = 7.4): 1.3925517
• Log P: 1.4031713
• Molar Refractivity: 92.4888 cm^3
• Polarizability: 35.681076 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds