1-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-methoxypropan-2-ol

• ChemBase ID: 328097
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2n(ccc2cc1)CC)CC(O)COC
• Canonical SMILES: COCC(Cn1cnc(c1c1ccc2c(c1)n(CC)cc2)c1ccccc1)O
• InChI: InChI=1S/C23H25N3O2/c1-3-25-12-11-17-9-10-19(13-21(17)25)23-22(18-7-5-4-6-8-18)24-16-26(23)14-20(27)15-28-2/h4-13,16,20,27H,3,14-15H2,1-2H3
• InChIKey: RNNWSFYKGQDQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-methoxypropan-2-ol
• IUPAC Traditional name: 1-[5-(1-ethylindol-6-yl)-4-phenylimidazol-1-yl]-3-methoxypropan-2-ol
• Synonyms: 1-[5-(1-ethyl-1H-indol-6-yl)-4-phenyl-1H-imidazol-1-yl]-3-methoxypropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4520733
• LogD (pH = 7.4): 3.676653
• Log P: 3.6806896
• Molar Refractivity: 111.4252 cm^3
• Polarizability: 46.58508 Å^3
• Polar Surface Area: 52.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.54
• LOG S: -6.67
• Polar Surface Area: 52.21 Å^2
• Rotatable Bonds: 7