ethyl 4-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate

• ChemBase ID: 206345
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C18H20N2O6/c1-2-23-18(22)20-5-3-19(4-6-20)10-12-7-17(21)26-14-9-16-15(8-13(12)14)24-11-25-16/h7-9H,2-6,10-11H2,1H3
• InChIKey: MKTFVFPSXKGUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)piperazine-1-carboxylate

Database IDs

• PubChem SID: 164262255
• PubChem CID: 1807502

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.88728154
• LogD (pH = 7.4): 1.178746
• Log P: 1.1840761
• Molar Refractivity: 91.7925 cm^3
• Polarizability: 35.675438 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds