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

• ChemBase ID: 188116
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(c(oc2c1cc(OCC(=O)N)cc2)C)C(=O)OC
• Canonical SMILES: Cc1oc2c(c1C(=O)OC)cc(cc2)OCC(=O)N
• InChI: InChI=1S/C13H13NO5/c1-7-12(13(16)17-2)9-5-8(18-6-11(14)15)3-4-10(9)19-7/h3-5H,6H2,1-2H3,(H2,14,15)
• InChIKey: VWHVKJOGQICFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244026
• PubChem CID: 696229

CALCULATED PROPERTIES

• Acid pKa: 14.806068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84877694
• LogD (pH = 7.4): 0.84877694
• Log P: 0.84877694
• Molar Refractivity: 66.4441 cm^3
• Polarizability: 26.499336 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds