3-methyl-2-[1-(oxan-3-yl)-4-phenyl-1H-imidazol-5-yl]-1H-indole

• ChemBase ID: 530727
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c1(c2[nH]c3c(c2C)cccc3)n(cnc1c1ccccc1)C1COCCC1
• Canonical SMILES: Cc1c2ccccc2[nH]c1c1c(ncn1C1CCCOC1)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-16-19-11-5-6-12-20(19)25-21(16)23-22(17-8-3-2-4-9-17)24-15-26(23)18-10-7-13-27-14-18/h2-6,8-9,11-12,15,18,25H,7,10,13-14H2,1H3
• InChIKey: PQOFNFYYCVOINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[1-(oxan-3-yl)-4-phenyl-1H-imidazol-5-yl]-1H-indole
• IUPAC Traditional name: 3-methyl-2-[3-(oxan-3-yl)-5-phenylimidazol-4-yl]-1H-indole
• Synonyms: 3-methyl-2-[4-phenyl-1-(tetrahydro-2H-pyran-3-yl)-1H-imidazol-5-yl]-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.19
• LOG S: -5.38
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 107.9473 cm^3
• Polarizability: 45.290478 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.528617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4444923
• LogD (pH = 7.4): 4.626479
• Log P: 4.6295276