N-[3-(benzylsulfanyl)propyl]-3-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 446957
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCCSCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCCCSCc1ccccc1
• InChI: InChI=1S/C20H21N3OS/c24-20(18-9-4-8-17(14-18)19-21-11-12-22-19)23-10-5-13-25-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,21,22)(H,23,24)
• InChIKey: JILGNZNOZUWHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylsulfanyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[3-(benzylsulfanyl)propyl]-3-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[3-(benzylthio)propyl]-3-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9183965
• LogD (pH = 7.4): 3.5542803
• Log P: 3.582794
• Molar Refractivity: 114.5886 cm^3
• Polarizability: 40.280273 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.59
• LOG S: -4.83
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 8