2-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-8-methoxyquinoline

• ChemBase ID: 685698
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: n1c(c2n(CCS(=O)(=O)C)ccn2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C16H17N3O3S/c1-22-14-5-3-4-12-6-7-13(18-15(12)14)16-17-8-9-19(16)10-11-23(2,20)21/h3-9H,10-11H2,1-2H3
• InChIKey: PRGHWPRIDYTROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-8-methoxyquinoline
• IUPAC Traditional name: 2-[1-(2-methanesulfonylethyl)imidazol-2-yl]-8-methoxyquinoline
• Synonyms: 8-methoxy-2-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1665742
• LogD (pH = 7.4): 1.168721
• Log P: 1.1687484
• Molar Refractivity: 97.091 cm^3
• Polarizability: 36.24567 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.66
• LOG S: -2.18
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5