2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 227673
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1c(c[nH]c1)CCNC(=O)Cc1cc2OCCc2cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H17N3O2/c19-15(17-5-3-13-9-16-10-18-13)8-11-1-2-12-4-6-20-14(12)7-11/h1-2,7,9-10H,3-6,8H2,(H,16,18)(H,17,19)
• InChIKey: HVKQVUFSTMHISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164283583
• PubChem CID: 71754796

CALCULATED PROPERTIES

• Acid pKa: 13.099389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.045332488
• LogD (pH = 7.4): 0.7824056
• Log P: 0.83443254
• Molar Refractivity: 75.6019 cm^3
• Polarizability: 28.86439 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds