1-{4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethan-1-one

• ChemBase ID: 414943
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1c(c(n(c1)CCCO)c1ccc(C(=O)C)cc1)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-15(24)16-8-10-18(11-9-16)20-19(17-6-3-2-4-7-17)21-14-22(20)12-5-13-23/h2-4,6-11,14,23H,5,12-13H2,1H3
• InChIKey: BSOONZLAMGQZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]phenyl}ethanone
• Synonyms: 1-{4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3738053
• LogD (pH = 7.4): 2.6021292
• Log P: 2.6062593
• Molar Refractivity: 95.2479 cm^3
• Polarizability: 38.92391 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.73
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6