1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 328555
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1CCSC)c1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-3-22-17-12-21-11-16(17)20-13-19-18(15(20)9-10-23-2)14-7-5-4-6-8-14/h4-8,13,16-17H,3,9-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FVNIVCWXNICWLT-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• Synonyms: 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6213114
• LogD (pH = 7.4): 3.155217
• Log P: 3.1733835
• Molar Refractivity: 95.1191 cm^3
• Polarizability: 38.231853 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.75
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 7