N-{2-[2-(2,1,3-benzothiadiazol-5-yl)-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase ID: 666943
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: c1(c2cc3c(nsn3)cc2)n(ccn1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCn1ccnc1c1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H13N5OS/c1-9(19)14-4-6-18-7-5-15-13(18)10-2-3-11-12(8-10)17-20-16-11/h2-3,5,7-8H,4,6H2,1H3,(H,14,19)
• InChIKey: HMBIQVVOGYYXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2,1,3-benzothiadiazol-5-yl)-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(2,1,3-benzothiadiazol-5-yl)imidazol-1-yl]ethyl}acetamide
• Synonyms: N-{2-[2-(2,1,3-benzothiadiazol-5-yl)-1H-imidazol-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7085892
• LogD (pH = 7.4): 1.2501998
• Log P: 1.268714
• Molar Refractivity: 86.8871 cm^3
• Polarizability: 30.447708 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -2.86
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4