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

• ChemBase ID: 185887
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c1(c(oc2c1cc(OCC(=O)N)cc2)C)C(=O)OC(C)C
• Canonical SMILES: NC(=O)COc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C
• InChI: InChI=1S/C15H17NO5/c1-8(2)20-15(18)14-9(3)21-12-5-4-10(6-11(12)14)19-7-13(16)17/h4-6,8H,7H2,1-3H3,(H2,16,17)
• InChIKey: RISOMZYXVKYFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241797
• PubChem CID: 830058

CALCULATED PROPERTIES

• Acid pKa: 14.805765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.62216
• LogD (pH = 7.4): 1.62216
• Log P: 1.62216
• Molar Refractivity: 75.6115 cm^3
• Polarizability: 30.16774 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds