5-{[({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 401381
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc(on1)CN(CC1NC(=O)CC1)C(C)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CC(N(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)27(14-19-10-11-20(28)24-19)15-21-25-22(26-29-21)23(12-4-5-13-23)18-8-6-17(3)7-9-18/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,24,28)
• InChIKey: GQLJINFHSKDZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[isopropyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}pyrrolidin-2-one
• Synonyms: 5-{[isopropyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9498072
• LogD (pH = 7.4): 4.1857905
• Log P: 4.286944
• Molar Refractivity: 125.0275 cm^3
• Polarizability: 43.767475 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.714172

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -2.88
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6