4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 594677
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c1(c2n(CC(c3sccc3)OC)ccn2)c2c(non2)ccc1
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C16H14N4O2S/c1-21-13(14-6-3-9-23-14)10-20-8-7-17-16(20)11-4-2-5-12-15(11)19-22-18-12/h2-9,13H,10H2,1H3
• InChIKey: YXXVTZQNLPOTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.730361
• LogD (pH = 7.4): 3.0949836
• Log P: 3.103391
• Molar Refractivity: 97.3041 cm^3
• Polarizability: 34.442387 Å^3
• Polar Surface Area: 65.97 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: 2.78
• LOG S: -3.95
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5