1-(2-methoxyethyl)-4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 570363
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: n1c(noc1C1CN(C(=O)C1)CCOC)c1sccc1
• Canonical SMILES: COCCN1CC(CC1=O)c1onc(n1)c1cccs1
• InChI: InChI=1S/C13H15N3O3S/c1-18-5-4-16-8-9(7-11(16)17)13-14-12(15-19-13)10-3-2-6-20-10/h2-3,6,9H,4-5,7-8H2,1H3
• InChIKey: KHVQUUCUCBSBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1464837
• LogD (pH = 7.4): 1.1464837
• Log P: 1.1464837
• Molar Refractivity: 85.0561 cm^3
• Polarizability: 28.540781 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -1.94
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5