2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191063
• Molecular Formular: C15H16BrNO6
• Molecular Mass: 386.19464
• Monoisotopic Mass: 385.01609924
• SMILES: c1(c2c(oc1C)cc(c(c2)OCC(=O)N)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=O)N)c(c2)Br
• InChI: InChI=1S/C15H16BrNO6/c1-8-14(15(19)21-4-3-20-2)9-5-12(22-7-13(17)18)10(16)6-11(9)23-8/h5-6H,3-4,7H2,1-2H3,(H2,17,18)
• InChIKey: NSTWEEAYHYFZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246973
• PubChem CID: 1599526

CALCULATED PROPERTIES

• Acid pKa: 14.073801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.570554
• LogD (pH = 7.4): 1.5705541
• Log P: 1.570554
• Molar Refractivity: 85.1104 cm^3
• Polarizability: 33.79613 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds