5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 571417
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1ncc[nH]1
• Canonical SMILES: O1CCC(CC1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-2-4-15(5-3-1)16-17(18-19-8-9-20-18)22(13-21-16)12-14-6-10-23-11-7-14/h1-5,8-9,13-14H,6-7,10-12H2,(H,19,20)
• InChIKey: MOLZWXBJXDLDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• Synonyms: 5'-phenyl-3'-(tetrahydro-2H-pyran-4-ylmethyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9845916
• LogD (pH = 7.4): 2.3516424
• Log P: 2.3596158
• Molar Refractivity: 99.9011 cm^3
• Polarizability: 36.138645 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.025803

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.17
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4