4-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-indole

• ChemBase ID: 366745
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H21N3O/c1-2-5-16(6-3-1)21-22(18-10-12-26-14-18)25(15-24-21)13-17-7-4-8-20-19(17)9-11-23-20/h1-9,11,15,18,23H,10,12-14H2
• InChIKey: CUELVOUZLNTZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.653908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3521044
• LogD (pH = 7.4): 3.7847233
• Log P: 3.7962909
• Molar Refractivity: 103.3676 cm^3
• Polarizability: 42.013424 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.48
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4