4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase ID: 331760
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: c1(n(CC(c2sccc2)OC)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C19H17N3OS/c1-23-17(18-7-4-12-24-18)13-22-11-10-21-19(22)15-8-9-20-16-6-3-2-5-14(15)16/h2-12,17H,13H2,1H3
• InChIKey: HWUKCRCCVZMAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC Traditional name: 4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazol-2-yl}quinoline
• Synonyms: 4-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• Polarizability: 38.429657 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3971198
• LogD (pH = 7.4): 3.8959532
• Log P: 3.911023
• Molar Refractivity: 105.1486 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.56