N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 400237
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)CC)Cc1ncccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O3/c1-2-15-20-14(21-25-15)6-8-19-17(24)12-9-16(23)22(10-12)11-13-5-3-4-7-18-13/h3-5,7,12H,2,6,8-11H2,1H3,(H,19,24)
• InChIKey: FZXWXFNIWIYSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.808939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22357798
• LogD (pH = 7.4): 0.2411385
• Log P: 0.24136735
• Molar Refractivity: 90.3993 cm^3
• Polarizability: 34.231453 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.22
• LOG S: -0.67
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7