2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 366709
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: C1(=O)C(CC(=O)N1CCCOC)(CC(=O)NCc1sccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cccs1)c1ccccc1
• InChI: InChI=1S/C21H24N2O4S/c1-27-11-6-10-23-19(25)14-21(20(23)26,16-7-3-2-4-8-16)13-18(24)22-15-17-9-5-12-28-17/h2-5,7-9,12H,6,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: NNMMFKOOXHGACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6544081
• LogD (pH = 7.4): 1.6544081
• Log P: 1.6544081
• Molar Refractivity: 106.7453 cm^3
• Polarizability: 41.314648 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -5.24
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8