1-[2-(dimethylamino)ethyl]-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 580845
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: C1(C(=O)N2CCN(Cc3nc(on3)C)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H28N6O3/c1-13-18-15(19-26-13)12-21-5-8-22(9-6-21)17(25)14-10-16(24)23(11-14)7-4-20(2)3/h14H,4-12H2,1-3H3
• InChIKey: AALZRJVLAINZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.0920577
• LogD (pH = 7.4): -2.285877
• Log P: -1.1857711
• Molar Refractivity: 98.1054 cm^3
• Polarizability: 37.067505 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.97
• LOG S: -2.34
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6