4-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 485856
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(n(CC2CN(C(=O)C2)C(C)C)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nccn1CC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-14-5-6-15(22-14)17-18-7-8-19(17)10-13-9-16(21)20(11-13)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
• InChIKey: ICXWMHNVBKBHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]methyl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{[2-(5-ethylfuran-2-yl)imidazol-1-yl]methyl}-1-isopropylpyrrolidin-2-one
• Synonyms: 4-{[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]methyl}-1-isopropylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6939061
• LogD (pH = 7.4): 1.7900237
• Log P: 1.7914302
• Molar Refractivity: 95.4379 cm^3
• Polarizability: 33.101307 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.74
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5