2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(oxan-4-ylmethyl)acetamide

• ChemBase ID: 691166
• Molecular Formular: C15H20ClNO2S
• Molecular Mass: 313.8428
• Monoisotopic Mass: 313.09032757
• SMILES: C(=O)(NCC1CCOCC1)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCC1CCOCC1)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO2S/c16-14-4-2-1-3-13(14)10-20-11-15(18)17-9-12-5-7-19-8-6-12/h1-4,12H,5-11H2,(H,17,18)
• InChIKey: ARNAFSBBPWYQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(oxan-4-ylmethyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.453489
• LogD (pH = 7.4): 2.453489
• Log P: 2.453489
• Molar Refractivity: 84.6029 cm^3
• Polarizability: 33.012917 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.62
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6