N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase ID: 850735
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCc1sccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-8-10-24-17(14)7-9-20-18(22)13-21-12-16(11-19(21)23)15-5-3-2-4-6-15/h2-6,8,10,16H,7,9,11-13H2,1H3,(H,20,22)
• InChIKey: XUCNEYBVASZCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(3-methylthiophen-2-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-[2-(3-methyl-2-thienyl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4769974
• LogD (pH = 7.4): 2.4769974
• Log P: 2.4769974
• Molar Refractivity: 95.9338 cm^3
• Polarizability: 36.7523 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.82
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6