2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium bromide

• ChemBase ID: 184088
• Molecular Formular: C21H20BrNO6
• Molecular Mass: 462.2906
• Monoisotopic Mass: 461.04739937
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C[NH3+])cc2)c1cc2c(OCCCO2)cc1.[Br-]
• Canonical SMILES: [NH3+]CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C.[Br-]
• InChI: InChI=1S/C21H19NO6.BrH/c1-12-20(13-3-6-16-18(9-13)26-8-2-7-25-16)21(24)15-5-4-14(10-17(15)27-12)28-19(23)11-22;/h3-6,9-10H,2,7-8,11,22H2,1H3;1H
• InChIKey: HBDCERUIYMRINF-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}-2-oxoethan-1-aminium bromide
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}-2-oxoethanaminium bromide

Database IDs

• PubChem SID: 164239998
• PubChem CID: 44659936

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55065656
• LogD (pH = 7.4): 1.7123449
• Log P: 1.7958645
• Molar Refractivity: 113.167 cm^3
• Polarizability: 39.17912 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds