3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl morpholine-4-carboxylate

• ChemBase ID: 193726
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)N1CCOCC1)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)N1CCOCC1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H27NO7/c1-2-4-18-13-19-23(15-22(18)34-26(29)27-7-11-30-12-8-27)33-16-20(25(19)28)17-5-6-21-24(14-17)32-10-3-9-31-21/h5-6,13-16H,2-4,7-12H2,1H3
• InChIKey: SNSQZDUIHIQUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl morpholine-4-carboxylate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl morpholine-4-carboxylate

Database IDs

• PubChem SID: 164249636
• PubChem CID: 1034250

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8157864
• LogD (pH = 7.4): 3.8157864
• Log P: 3.8157864
• Molar Refractivity: 124.4832 cm^3
• Polarizability: 47.953808 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds