N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase ID: 820417
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: N1(C(=O)CCC1)CC(=O)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)CN1CCCC1=O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3S/c17-13-3-5-14(6-4-13)23-11-9-18(8-10-20)16(22)12-19-7-1-2-15(19)21/h3-6,20H,1-2,7-12H2
• InChIKey: ZLYHBVDDPQFMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84665483
• LogD (pH = 7.4): 0.84665483
• Log P: 0.84665483
• Molar Refractivity: 93.003 cm^3
• Polarizability: 36.008545 Å^3
• Polar Surface Area: 60.85 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: 2.91
• LOG S: -4.29
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 8