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

• ChemBase ID: 671368
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O2S/c1-3-20-12-16(11-17(20)21)18(22)19-8-5-9-23-13-15-7-4-6-14(2)10-15/h4,6-7,10,16H,3,5,8-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: ROTGSDUFYDWPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.910764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9386129
• LogD (pH = 7.4): 1.938613
• Log P: 1.938613
• Molar Refractivity: 96.2483 cm^3
• Polarizability: 37.09732 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -3.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8