1-[(2-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 864344
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1nc(cn1Cc1c(CN2C(=O)CCC2)cccc1)C1COCC1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C18H22N4O2/c23-18-6-3-8-21(18)10-14-4-1-2-5-15(14)11-22-12-17(19-20-22)16-7-9-24-13-16/h1-2,4-5,12,16H,3,6-11,13H2
• InChIKey: JWLJNBNMWCMKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-{[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• Synonyms: 1-(2-{[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]methyl}benzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4037087
• LogD (pH = 7.4): 1.4037119
• Log P: 1.403712
• Molar Refractivity: 102.2274 cm^3
• Polarizability: 34.55998 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -3.15
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5