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

• ChemBase ID: 182302
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCO)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OCNC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H21NO7/c1-13-21(14-3-6-17-19(9-14)28-8-2-7-27-17)22(26)16-5-4-15(10-18(16)30-13)29-11-20(25)23-12-24/h3-6,9-10,24H,2,7-8,11-12H2,1H3,(H,23,25)
• InChIKey: CTANGDFFNJQRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238212
• PubChem CID: 1803572

CALCULATED PROPERTIES

• Acid pKa: 11.210137
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.269777
• LogD (pH = 7.4): 1.2697182
• Log P: 1.2697778
• Molar Refractivity: 107.7506 cm^3
• Polarizability: 41.34694 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds