(5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase ID: 452737
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCSCC)c1ccccc1
• Canonical SMILES: CCSCCn1cnc(c1c1ccc(o1)CO)c1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c1-2-23-11-10-20-13-19-17(14-6-4-3-5-7-14)18(20)16-9-8-15(12-21)22-16/h3-9,13,21H,2,10-12H2,1H3
• InChIKey: IPYSAPDPSBPUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[2-(ethylsulfanyl)ethyl]-4-phenyl-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{3-[2-(ethylsulfanyl)ethyl]-5-phenylimidazol-4-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[2-(ethylthio)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 38.762543 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.743861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.888978
• LogD (pH = 7.4): 2.9364042
• Log P: 2.937051
• Molar Refractivity: 94.6954 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.19