4-benzyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 529145
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(onc1COC)CN1C(=O)CC(C1)Cc1ccccc1
• Canonical SMILES: COCc1noc(n1)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-21-11-14-17-15(22-18-14)10-19-9-13(8-16(19)20)7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: USKFIIVOQBYWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-benzyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• Synonyms: 4-benzyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6268477
• LogD (pH = 7.4): 1.6268479
• Log P: 1.6268479
• Molar Refractivity: 81.9557 cm^3
• Polarizability: 30.962519 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.43
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6