3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 389704
• Molecular Formular: C25H24FN3O4
• Molecular Mass: 449.4741632
• Monoisotopic Mass: 449.17508448
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)c2nc3c(o2)cccc3)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H24FN3O4/c1-28-21(30)13-25(24(28)32,17-7-4-8-18(26)12-17)14-22(31)29-11-5-6-16(15-29)23-27-19-9-2-3-10-20(19)33-23/h2-4,7-10,12,16H,5-6,11,13-15H2,1H3
• InChIKey: WXSBYQCFCYZNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methylpyrrolidine-2,5-dione
• Synonyms: 3-{2-[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-(3-fluorophenyl)-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.634193
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2657406
• LogD (pH = 7.4): 2.2657413
• Log P: 2.2657413
• Molar Refractivity: 117.195 cm^3
• Polarizability: 46.229088 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -5.68
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4