2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)acetic acid

• ChemBase ID: 181263
• Molecular Formular: C23H21NO8
• Molecular Mass: 439.41474
• Monoisotopic Mass: 439.12671664
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCC(=O)O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)NCC(=O)O
• InChI: InChI=1S/C23H21NO8/c1-13-22(14-3-6-17-19(9-14)30-8-2-7-29-17)23(28)16-5-4-15(10-18(16)32-13)31-12-20(25)24-11-21(26)27/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: AQAMBIJONMEPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237173
• PubChem CID: 1755765

CALCULATED PROPERTIES

• Acid pKa: 2.9241061
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.2034589
• LogD (pH = 7.4): -2.155175
• Log P: 1.3277621
• Molar Refractivity: 112.7334 cm^3
• Polarizability: 43.123894 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds