N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide

• ChemBase ID: 693272
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: C1(=O)N(CCC1NC(=O)CCCc1sccc1)C
• Canonical SMILES: O=C(NC1CCN(C1=O)C)CCCc1cccs1
• InChI: InChI=1S/C13H18N2O2S/c1-15-8-7-11(13(15)17)14-12(16)6-2-4-10-5-3-9-18-10/h3,5,9,11H,2,4,6-8H2,1H3,(H,14,16)
• InChIKey: PXJOLAXFLUIYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-(1-methyl-2-oxopyrrolidin-3-yl)-4-(thiophen-2-yl)butanamide
• Synonyms: N-(1-methyl-2-oxo-3-pyrrolidinyl)-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.704162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0485301
• LogD (pH = 7.4): 1.0485283
• Log P: 1.0485302
• Molar Refractivity: 70.6723 cm^3
• Polarizability: 27.275173 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.11
• LOG S: -2.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5