1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 451658
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c2nnc(o2)C)c(cc1)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)c1nnc(o1)C)O
• InChI: InChI=1S/C14H13N3O5/c1-7-15-16-13(22-7)10-5-9(2-3-11(10)18)17-6-8(14(20)21)4-12(17)19/h2-3,5,8,18H,4,6H2,1H3,(H,20,21)
• InChIKey: XZUOKZNOLBJCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0272355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9790665
• LogD (pH = 7.4): -3.7817478
• Log P: -0.49361342
• Molar Refractivity: 85.4669 cm^3
• Polarizability: 28.417095 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.36
• LOG S: -2.42
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3