5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione

• ChemBase ID: 554523
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-9-5-4-6-10(14-9)7-8-15-11(16)13(2,3)18-12(15)17/h4-6H,7-8H2,1-3H3
• InChIKey: GTHFYOAYGJTVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-3-[2-(6-methylpyridin-2-yl)ethyl]-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2721269
• LogD (pH = 7.4): 1.4578176
• Log P: 1.4608018
• Molar Refractivity: 64.4246 cm^3
• Polarizability: 25.361712 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -0.97
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3