4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylpyrrolidin-2-one

• ChemBase ID: 720142
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N5O2/c24-16-8-12(9-23(16)13-3-1-2-4-13)18-21-17(22-25-18)11-5-6-14-15(7-11)20-10-19-14/h5-7,10,12-13H,1-4,8-9H2,(H,19,20)
• InChIKey: NOUDDZAFLGJYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylpyrrolidin-2-one
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylpyrrolidin-2-one
• Synonyms: 4-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclopentyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9440181
• LogD (pH = 7.4): 2.1940477
• Log P: 2.1988022
• Molar Refractivity: 102.4464 cm^3
• Polarizability: 36.3585 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.51
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3