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

• ChemBase ID: 322545
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-22-8-7-15-18-16(23-19-15)12-20-11-14(10-17(20)21)9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: OTXBFMKACUNUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8176281
• LogD (pH = 7.4): 1.8176281
• Log P: 1.8176281
• Molar Refractivity: 86.6551 cm^3
• Polarizability: 32.722313 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -2.68
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7