4-(1H-imidazol-1-ylmethyl)-7,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 211431
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c12c(c(cc(=O)o1)Cn1cncc1)ccc(c2C)C
• Canonical SMILES: O=c1cc(Cn2cncc2)c2c(o1)c(C)c(cc2)C
• InChI: InChI=1S/C15H14N2O2/c1-10-3-4-13-12(8-17-6-5-16-9-17)7-14(18)19-15(13)11(10)2/h3-7,9H,8H2,1-2H3
• InChIKey: ZGWTUWMDQJITNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-7,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-7,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164267341
• PubChem CID: 4838331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8977154
• LogD (pH = 7.4): 2.362315
• Log P: 2.4258547
• Molar Refractivity: 73.3359 cm^3
• Polarizability: 27.473694 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