3-{4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}prop-2-yn-1-ol

• ChemBase ID: 580344
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#CCO)cc1)CC1CCOCC1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C24H24N2O2/c27-14-4-5-19-8-10-22(11-9-19)24-23(21-6-2-1-3-7-21)25-18-26(24)17-20-12-15-28-16-13-20/h1-3,6-11,18,20,27H,12-17H2
• InChIKey: JMTDEHHCQQZGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{4-[3-(oxan-4-ylmethyl)-5-phenylimidazol-4-yl]phenyl}prop-2-yn-1-ol
• Synonyms: 3-{4-[4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-5-yl]phenyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5527165
• LogD (pH = 7.4): 3.8023515
• Log P: 3.8070352
• Molar Refractivity: 109.4287 cm^3
• Polarizability: 45.095894 Å^3
• Polar Surface Area: 47.28 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: 5.27
• LOG S: -6.42
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 6