2,6-dimethyl-7-(4-phenyl-1H-imidazol-5-yl)heptan-2-ol

• ChemBase ID: 452604
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c1(c(nc[nH]1)c1ccccc1)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1[nH]cnc1c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C18H26N2O/c1-14(8-7-11-18(2,3)21)12-16-17(20-13-19-16)15-9-5-4-6-10-15/h4-6,9-10,13-14,21H,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: BKXFPIIGUPUJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-7-(4-phenyl-1H-imidazol-5-yl)heptan-2-ol
• IUPAC Traditional name: 2,6-dimethyl-7-(5-phenyl-3H-imidazol-4-yl)heptan-2-ol
• Synonyms: 2,6-dimethyl-7-(4-phenyl-1H-imidazol-5-yl)heptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.869463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2399187
• LogD (pH = 7.4): 3.9022386
• Log P: 3.935702
• Molar Refractivity: 87.389 cm^3
• Polarizability: 35.270626 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.69
• LOG S: -5.29
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7