2-[(2-hydroxyethyl)(3-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}propyl)amino]ethan-1-ol

• ChemBase ID: 827224
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(c(ncn1CCCN(CCO)CCO)c1ccccc1)CC(SC)C
• Canonical SMILES: OCCN(CCO)CCCn1cnc(c1CC(SC)C)c1ccccc1
• InChI: InChI=1S/C20H31N3O2S/c1-17(26-2)15-19-20(18-7-4-3-5-8-18)21-16-23(19)10-6-9-22(11-13-24)12-14-25/h3-5,7-8,16-17,24-25H,6,9-15H2,1-2H3
• InChIKey: MFDXOGLTGJRUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(3-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}propyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(3-{5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}propyl)amino]ethanol
• Synonyms: 2,2'-[(3-{5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}propyl)imino]diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8653866
• LogD (pH = 7.4): 0.21399458
• Log P: 1.9737146
• Molar Refractivity: 110.8492 cm^3
• Polarizability: 44.033337 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -2.83
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 12