2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 764128
• Molecular Formular: C15H18ClN3OS
• Molecular Mass: 323.84092
• Monoisotopic Mass: 323.08591089
• SMILES: c1(n(ccn1)CC)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3OS/c1-2-19-8-7-17-14(19)9-18-15(20)11-21-10-12-5-3-4-6-13(12)16/h3-8H,2,9-11H2,1H3,(H,18,20)
• InChIKey: JMQQKUBXONPDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.69

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.588048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7538002
• LogD (pH = 7.4): 2.2744699
• Log P: 2.2913558
• Molar Refractivity: 87.8491 cm^3
• Polarizability: 33.85016 Å^3
• Polar Surface Area: 46.92 Å^2