4-benzyl-1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 832024
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(sc(nc1C)C)CN1C(=O)CC(C1)Cc1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1sc(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C17H20N2OS/c1-12-16(21-13(2)18-12)11-19-10-15(9-17(19)20)8-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
• InChIKey: KFBHIGWETNYVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-one
• Synonyms: 4-benzyl-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3559475
• LogD (pH = 7.4): 2.3575323
• Log P: 2.3575525
• Molar Refractivity: 84.9595 cm^3
• Polarizability: 32.739616 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.67
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4