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

• ChemBase ID: 512583
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)NCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(22-13-11-15-7-2-1-3-8-15)25-14-6-10-17(25)19-23-18(24-27-19)16-9-4-5-12-21-16/h1-5,7-9,12,17H,6,10-11,13-14H2,(H,22,26)
• InChIKey: SYSJKOBWODOIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2287862
• LogD (pH = 7.4): 3.2287865
• Log P: 3.2287865
• Molar Refractivity: 111.9245 cm^3
• Polarizability: 38.931366 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: 2.57
• LOG S: -4.04
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5