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

• ChemBase ID: 711679
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C18H17N5O2/c24-18(20-13-7-2-1-3-8-13)23-12-6-10-15(23)17-21-16(22-25-17)14-9-4-5-11-19-14/h1-5,7-9,11,15H,6,10,12H2,(H,20,24)
• InChIKey: VYBLUOKTHXGLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2751284
• LogD (pH = 7.4): 3.275128
• Log P: 3.2751284
• Molar Refractivity: 104.1153 cm^3
• Polarizability: 35.241676 Å^3
• Polar Surface Area: 84.15 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: 1.49
• LOG S: -2.92
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3