2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide

• ChemBase ID: 377115
• Molecular Formular: C15H22ClNO2S
• Molecular Mass: 315.85868
• Monoisotopic Mass: 315.10597763
• SMILES: C(=O)(N[C@@H](CC(C)C)CO)CSCc1c(Cl)cccc1
• Canonical SMILES: OC[C@@H](NC(=O)CSCc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C15H22ClNO2S/c1-11(2)7-13(8-18)17-15(19)10-20-9-12-5-3-4-6-14(12)16/h3-6,11,13,18H,7-10H2,1-2H3,(H,17,19)/t13-/m0/s1
• InChIKey: HHLGSTXTOWYRLJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0122855
• LogD (pH = 7.4): 3.0122852
• Log P: 3.0122855
• Molar Refractivity: 85.6941 cm^3
• Polarizability: 33.664528 Å^3
• Polar Surface Area: 49.33 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: 3.68
• LOG S: -4.65
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8