N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 664433
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-14(2)20-21-17(13-26-20)11-22(3)19(25)12-23-10-16(9-18(23)24)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
• InChIKey: OHJSXGRSVJFSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.44892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0919666
• LogD (pH = 7.4): 2.0925536
• Log P: 2.092561
• Molar Refractivity: 102.3623 cm^3
• Polarizability: 39.56624 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.72
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6