5-{1-[2-(propane-2-sulfonyl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 861487
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(n(CCS(=O)(=O)C(C)C)ccn1)c1c2c(nccc2)ccc1
• Canonical SMILES: CC(S(=O)(=O)CCn1ccnc1c1cccc2c1cccn2)C
• InChI: InChI=1S/C17H19N3O2S/c1-13(2)23(21,22)12-11-20-10-9-19-17(20)15-5-3-7-16-14(15)6-4-8-18-16/h3-10,13H,11-12H2,1-2H3
• InChIKey: CWVWYRGCCHNLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(propane-2-sulfonyl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 5-{1-[2-(propane-2-sulfonyl)ethyl]imidazol-2-yl}quinoline
• Synonyms: 5-{1-[2-(isopropylsulfonyl)ethyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4702053
• LogD (pH = 7.4): 2.0016103
• Log P: 2.0183308
• Molar Refractivity: 100.0012 cm^3
• Polarizability: 37.415333 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.77
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5