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

• ChemBase ID: 863818
• Molecular Formular: C13H14ClN3OS
• Molecular Mass: 295.78776
• Monoisotopic Mass: 295.05461076
• SMILES: n1c([nH]cc1)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ncc[nH]1)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H14ClN3OS/c14-11-4-2-1-3-10(11)8-19-9-13(18)17-7-12-15-5-6-16-12/h1-6H,7-9H2,(H,15,16)(H,17,18)
• InChIKey: DHWWSTFHOOEMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0774436
• LogD (pH = 7.4): 1.685828
• Log P: 1.7108717
• Molar Refractivity: 78.2038 cm^3
• Polarizability: 30.256096 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.95
• LOG S: -3.02
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6