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

• ChemBase ID: 198371
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCC(=O)N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)N)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C24H25NO6/c1-3-5-15-10-17-20(12-19(15)30-13-22(25)26)31-14(2)23(24(17)27)16-6-7-18-21(11-16)29-9-4-8-28-18/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H2,25,26)
• InChIKey: CMNBGSHDMNHWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254281
• PubChem CID: 1306615

CALCULATED PROPERTIES

• Acid pKa: 15.145847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0286615
• LogD (pH = 7.4): 3.0286615
• Log P: 3.0286615
• Molar Refractivity: 115.9953 cm^3
• Polarizability: 44.29211 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds