N-(2-acetamidophenyl)-2-{[2-(ethylsulfanyl)ethyl]amino}acetamide

• ChemBase ID: 482169
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: N(c1c(NC(=O)CNCCSCC)cccc1)C(=O)C
• Canonical SMILES: CCSCCNCC(=O)Nc1ccccc1NC(=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-3-20-9-8-15-10-14(19)17-13-7-5-4-6-12(13)16-11(2)18/h4-7,15H,3,8-10H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: WADIMYLGFOQQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidophenyl)-2-{[2-(ethylsulfanyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(2-acetamidophenyl)-2-{[2-(ethylsulfanyl)ethyl]amino}acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-{[2-(ethylthio)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328131
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5469134
• LogD (pH = 7.4): 0.18554088
• Log P: 1.0025163
• Molar Refractivity: 85.842 cm^3
• Polarizability: 32.043507 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.07
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8