5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 533822
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(c(nc[nH]1)c1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H20N2O/c1-16(2)10-13(8-9-19-16)15-14(17-11-18-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,18)
• InChIKey: KQUMIOCFCNGOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-(2,2-dimethyloxan-4-yl)-5-phenyl-3H-imidazole
• Synonyms: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.718312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2130136
• LogD (pH = 7.4): 2.8236754
• Log P: 2.8495433
• Molar Refractivity: 76.5286 cm^3
• Polarizability: 30.9109 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -4.3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2