2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(3-ethoxy-2-hydroxypropyl)acetamide

• ChemBase ID: 541373
• Molecular Formular: C14H20ClNO3S
• Molecular Mass: 317.8315
• Monoisotopic Mass: 317.08524219
• SMILES: C(=O)(NCC(O)COCC)CSCc1c(Cl)cccc1
• Canonical SMILES: CCOCC(CNC(=O)CSCc1ccccc1Cl)O
• InChI: InChI=1S/C14H20ClNO3S/c1-2-19-8-12(17)7-16-14(18)10-20-9-11-5-3-4-6-13(11)15/h3-6,12,17H,2,7-10H2,1H3,(H,16,18)
• InChIKey: PZPXQJMKNXZNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(3-ethoxy-2-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-(3-ethoxy-2-hydroxypropyl)acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-(3-ethoxy-2-hydroxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7111996
• LogD (pH = 7.4): 1.7111996
• Log P: 1.7111998
• Molar Refractivity: 83.064 cm^3
• Polarizability: 32.542397 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.43
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9