3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase ID: 227802
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(c[nH]c1)CCNC(=O)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20)
• InChIKey: YWVXTYWFZZYILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164283712
• PubChem CID: 71754922

CALCULATED PROPERTIES

• Acid pKa: 13.10013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48990095
• LogD (pH = 7.4): 1.2269742
• Log P: 1.2790012
• Molar Refractivity: 80.2029 cm^3
• Polarizability: 30.704472 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds