6-ethyl-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 210201
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)Cn1cncc1
• Canonical SMILES: CCc1ccc2c(c1)c(Cn1cncc1)cc(=O)o2
• InChI: InChI=1S/C15H14N2O2/c1-2-11-3-4-14-13(7-11)12(8-15(18)19-14)9-17-6-5-16-10-17/h3-8,10H,2,9H2,1H3
• InChIKey: GERVDHZPPKWVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-4-(imidazol-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164266111
• PubChem CID: 4836378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8288627
• LogD (pH = 7.4): 2.2934623
• Log P: 2.357002
• Molar Refractivity: 72.8957 cm^3
• Polarizability: 27.548628 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds