N-[3-(cyclohexylsulfanyl)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 516775
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSC1CCCCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-17-9-7-16(8-10-17)22-14-15(13-19(22)24)20(25)21-11-4-12-26-18-5-2-1-3-6-18/h7-10,15,18,23H,1-6,11-14H2,(H,21,25)
• InChIKey: SFTAUEXLRXIMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.410062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.393743
• LogD (pH = 7.4): 2.3895984
• Log P: 2.3937962
• Molar Refractivity: 104.6678 cm^3
• Polarizability: 40.727917 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -4.09
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7