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

• ChemBase ID: 439885
• Molecular Formular: C17H24ClNO2S
• Molecular Mass: 341.89596
• Monoisotopic Mass: 341.12162769
• SMILES: C(=O)(N(CCC1CCOCC1)C)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H24ClNO2S/c1-19(9-6-14-7-10-21-11-8-14)17(20)13-22-12-15-4-2-3-5-16(15)18/h2-5,14H,6-13H2,1H3
• InChIKey: GYOKSDULACJZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.04378
• LogD (pH = 7.4): 3.04378
• Log P: 3.04378
• Molar Refractivity: 94.1776 cm^3
• Polarizability: 36.689583 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.64
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7