2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 667495
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: c1(c2oc(cc2)Sc2ccc(cc2)C)n(ccn1)CCO
• Canonical SMILES: OCCn1ccnc1c1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C16H16N2O2S/c1-12-2-4-13(5-3-12)21-15-7-6-14(20-15)16-17-8-9-18(16)10-11-19/h2-9,19H,10-11H2,1H3
• InChIKey: CLIQOBGGXJNFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}imidazol-1-yl)ethanol
• Synonyms: 2-(2-{5-[(4-methylphenyl)thio]-2-furyl}-1H-imidazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.17917
• LogD (pH = 7.4): 3.2636142
• Log P: 3.2648287
• Molar Refractivity: 94.6729 cm^3
• Polarizability: 32.914116 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.83
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 5