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

• ChemBase ID: 655043
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(N1CC(CC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C16H17N5O2/c1-9(2)21-7-11(6-14(21)22)16-19-15(20-23-16)10-3-4-12-13(5-10)18-8-17-12/h3-5,8-9,11H,6-7H2,1-2H3,(H,17,18)
• InChIKey: OBKJIERJVVEHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4280345
• LogD (pH = 7.4): 1.6780641
• Log P: 1.6828184
• Molar Refractivity: 95.2006 cm^3
• Polarizability: 33.40431 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: 1.55
• LOG S: -2.79
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3