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

• ChemBase ID: 185759
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c1(c(oc2c1cc(OCC(=O)N)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=O)N)cc2
• InChI: InChI=1S/C15H17NO6/c1-9-14(15(18)20-6-5-19-2)11-7-10(21-8-13(16)17)3-4-12(11)22-9/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17)
• InChIKey: ZDJJECVKWIYDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241669
• PubChem CID: 3141279

CALCULATED PROPERTIES

• Acid pKa: 14.805818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80180144
• LogD (pH = 7.4): 0.80180144
• Log P: 0.80180144
• Molar Refractivity: 77.4876 cm^3
• Polarizability: 30.890102 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