3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propyl]propanamide

• ChemBase ID: 684242
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NC(c2sccc2)CC)CCC1=O
• Canonical SMILES: CCC(c1cccs1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O2S/c1-3-18(19-5-4-14-27-19)23-20(25)10-12-22(13-11-21(26)24-22)15-17-8-6-16(2)7-9-17/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: RRFBSSVCTTVQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-2-yl)propyl]propanamide
• Synonyms: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(2-thienyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9273245
• LogD (pH = 7.4): 3.9273248
• Log P: 3.9273248
• Molar Refractivity: 108.9297 cm^3
• Polarizability: 42.27941 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.59
• LOG S: -3.77
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7