ethyl 4-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 204684
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C19H24N2O4/c1-4-24-19(23)21-7-5-20(6-8-21)12-15-11-18(22)25-17-10-14(3)13(2)9-16(15)17/h9-11H,4-8,12H2,1-3H3
• InChIKey: XFDFQYVXZXVAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164260594
• PubChem CID: 1769403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0110085
• LogD (pH = 7.4): 2.5727706
• Log P: 2.5876853
• Molar Refractivity: 96.108 cm^3
• Polarizability: 36.667133 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