3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase ID: 361111
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H22N4O4/c26-17(22-14-19-23-20(25-29-19)15-5-2-1-3-6-15)8-10-21(11-9-18(27)24-21)13-16-7-4-12-28-16/h1-7,12H,8-11,13-14H2,(H,22,26)(H,24,27)
• InChIKey: ABXWTHKRNSGOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• Synonyms: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.567492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6591759
• LogD (pH = 7.4): 1.6591734
• Log P: 1.6591761
• Molar Refractivity: 115.9113 cm^3
• Polarizability: 40.469334 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -2.46
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 8