3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 471900
• Molecular Formular: C17H19ClN2O4
• Molecular Mass: 350.79676
• Monoisotopic Mass: 350.10333478
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H19ClN2O4/c1-17(2)15(22)20(16(23)24-17)10-14(21)19-8-7-11(9-19)12-5-3-4-6-13(12)18/h3-6,11H,7-10H2,1-2H3
• InChIKey: OYNBPFUKKQFMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08497
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.131158
• LogD (pH = 7.4): 2.131158
• Log P: 2.131158
• Molar Refractivity: 87.8128 cm^3
• Polarizability: 34.26882 Å^3
• Polar Surface Area: 66.92 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: 2.76
• LOG S: -4.11
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3