4-(1H-imidazol-1-ylmethyl)-5,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 212846
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(c2c(oc(=O)c1)cc(cc2C)C)Cn1cncc1
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2Cn1cncc1
• InChI: InChI=1S/C15H14N2O2/c1-10-5-11(2)15-12(8-17-4-3-16-9-17)7-14(18)19-13(15)6-10/h3-7,9H,8H2,1-2H3
• InChIKey: WHABTBFDFRLYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-5,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164268756
• PubChem CID: 4966037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8977156
• LogD (pH = 7.4): 2.3623152
• Log P: 2.4258547
• Molar Refractivity: 73.3359 cm^3
• Polarizability: 27.473059 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds