N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide

• ChemBase ID: 596391
• Molecular Formular: C17H19ClN2O2S
• Molecular Mass: 350.86296
• Monoisotopic Mass: 350.08557654
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)Cc1ccncc1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c18-15-1-3-16(4-2-15)23-12-10-20(9-11-21)17(22)13-14-5-7-19-8-6-14/h1-8,21H,9-13H2
• InChIKey: ADWYZMCXFGMULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(pyridin-4-yl)acetamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-pyridin-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0046027
• LogD (pH = 7.4): 2.1162424
• Log P: 2.1179264
• Molar Refractivity: 94.9725 cm^3
• Polarizability: 36.810997 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -2.81
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 8