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

• ChemBase ID: 720943
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(onc1C(C)C)C1N(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-12(2)15-19-16(23-20-15)14-9-6-10-21(14)17(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: OIIUAQJXLFAWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: N-benzyl-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.94
• Polar Surface Area: 71.26 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.601435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1434326
• LogD (pH = 7.4): 3.1434326
• Log P: 3.1434326
• Molar Refractivity: 88.1131 cm^3
• Polarizability: 33.152264 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4