3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 768257
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)C[C@@H]1OCCC1
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)C[C@H]1CCCO1
• InChI: InChI=1S/C21H19N3O/c22-13-16-6-4-9-18(12-16)21-20(17-7-2-1-3-8-17)23-15-24(21)14-19-10-5-11-25-19/h1-4,6-9,12,15,19H,5,10-11,14H2/t19-/m1/s1
• InChIKey: KTEMVHHBDVBPDD-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2R)-oxolan-2-ylmethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC Traditional name: 3-{3-[(2R)-oxolan-2-ylmethyl]-5-phenylimidazol-4-yl}benzonitrile
• Synonyms: 3-{4-phenyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7230246
• LogD (pH = 7.4): 3.949359
• Log P: 3.9534392
• Molar Refractivity: 97.6637 cm^3
• Polarizability: 40.05976 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -4.67
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 4