1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 557377
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2S/c1-13-5-3-6-14(9-13)12-22-8-4-7-18-17(21)15-10-16(20)19(2)11-15/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3,(H,18,21)
• InChIKey: KVDLMADGMYLCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.87273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.581805
• LogD (pH = 7.4): 1.5818051
• Log P: 1.5818051
• Molar Refractivity: 91.4997 cm^3
• Polarizability: 35.25617 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.25
• LOG S: -2.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7