3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate

• ChemBase ID: 193740
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)N1CCOCC1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)N1CCOCC1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H25NO7/c1-3-16-12-18-21(14-20(16)33-25(28)26-6-8-29-9-7-26)32-15(2)23(24(18)27)17-4-5-19-22(13-17)31-11-10-30-19/h4-5,12-14H,3,6-11H2,1-2H3
• InChIKey: LJEGCBOJSIAGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl morpholine-4-carboxylate

Database IDs

• PubChem SID: 164249650
• PubChem CID: 1034255

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5133307
• LogD (pH = 7.4): 3.5133307
• Log P: 3.5133307
• Molar Refractivity: 120.8359 cm^3
• Polarizability: 46.118847 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds