2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 196332
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)N)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H21NO6/c1-2-13-8-15-19(10-18(13)29-12-21(23)24)28-11-16(22(15)25)14-4-5-17-20(9-14)27-7-3-6-26-17/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,23,24)
• InChIKey: UPADHAAFJIWARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164252242
• PubChem CID: 1304273

CALCULATED PROPERTIES

• Acid pKa: 14.96729
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.38202
• LogD (pH = 7.4): 2.38202
• Log P: 2.38202
• Molar Refractivity: 105.5752 cm^3
• Polarizability: 40.620747 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds