2-{2-[5-(1-ethyl-1H-indol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase ID: 582897
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c(c(n(c1)CCOCCO)c1cc2c(n(cc2)CC)cc1)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1ccc2c(c1)ccn2CC)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-25-11-10-19-16-20(8-9-21(19)25)23-22(18-6-4-3-5-7-18)24-17-26(23)12-14-28-15-13-27/h3-11,16-17,27H,2,12-15H2,1H3
• InChIKey: APNFMPLWDGAAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(1-ethyl-1H-indol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[5-(1-ethylindol-5-yl)-4-phenylimidazol-1-yl]ethoxy}ethanol
• Synonyms: 2-{2-[5-(1-ethyl-1H-indol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3852937
• LogD (pH = 7.4): 3.6167145
• Log P: 3.6209226
• Molar Refractivity: 111.755 cm^3
• Polarizability: 46.58458 Å^3
• Polar Surface Area: 52.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.67
• LOG S: -5.93
• Polar Surface Area: 52.21 Å^2
• Rotatable Bonds: 8