N-[(4-acetylmorpholin-2-yl)methyl]-2-[(4-chlorophenyl)sulfanyl]acetamide

• ChemBase ID: 485170
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: N1(C(=O)C)CC(OCC1)CNC(=O)CSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CSc1ccc(cc1)Cl)NCC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C15H19ClN2O3S/c1-11(19)18-6-7-21-13(9-18)8-17-15(20)10-22-14-4-2-12(16)3-5-14/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: LSKWOPZMDQQSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetylmorpholin-2-yl)methyl]-2-[(4-chlorophenyl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(4-acetylmorpholin-2-yl)methyl]-2-[(4-chlorophenyl)sulfanyl]acetamide
• Synonyms: N-[(4-acetylmorpholin-2-yl)methyl]-2-[(4-chlorophenyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87569594
• LogD (pH = 7.4): 0.87569594
• Log P: 0.875696
• Molar Refractivity: 87.6078 cm^3
• Polarizability: 34.247852 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5