4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-ethylpiperazin-2-one

• ChemBase ID: 415751
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2C(C(=O)NCC2)CC)cc1
• Canonical SMILES: CCC1C(=O)NCCN1c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-2-16-19(26)21-10-11-25(16)18-9-8-15(13-22-18)20-23-17(24-27-20)12-14-6-4-3-5-7-14/h3-9,13,16H,2,10-12H2,1H3,(H,21,26)
• InChIKey: ZHIKHLZZKPWZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-ethylpiperazin-2-one
• IUPAC Traditional name: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-ethylpiperazin-2-one
• Synonyms: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-ethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.507157
• LogD (pH = 7.4): 3.5692856
• Log P: 3.5701416
• Molar Refractivity: 113.5596 cm^3
• Polarizability: 38.842735 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.14
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4