1-[2-(dimethylamino)ethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

• ChemBase ID: 538834
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C13H22N4O2/c1-4-5-11-14-13(19-15-11)10-8-12(18)17(9-10)7-6-16(2)3/h10H,4-9H2,1-3H3
• InChIKey: TXQSXTKCWRXBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0298727
• LogD (pH = 7.4): -0.247143
• Log P: 0.85265577
• Molar Refractivity: 73.583 cm^3
• Polarizability: 27.655548 Å^3
• Polar Surface Area: 62.47 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: 0.21
• LOG S: -2.63
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6