2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 517405
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: C(=O)(NCCCc1cnccc1)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(CSCc1ccccc1Cl)NCCCc1cccnc1
• InChI: InChI=1S/C17H19ClN2OS/c18-16-8-2-1-7-15(16)12-22-13-17(21)20-10-4-6-14-5-3-9-19-11-14/h1-3,5,7-9,11H,4,6,10,12-13H2,(H,20,21)
• InChIKey: ZJERGIHBFYFZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-(3-pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1792772
• LogD (pH = 7.4): 3.2704017
• Log P: 3.2717328
• Molar Refractivity: 93.1211 cm^3
• Polarizability: 36.206993 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -3.09
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 8