4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 566699
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-23-15-7-5-13(6-8-15)16-10-19-18(20-16)14-9-17(22)21(11-14)12(2)3/h5-8,10,12,14H,4,9,11H2,1-3H3,(H,19,20)
• InChIKey: UTYLXKFIKWLNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9795
• LogD (pH = 7.4): 2.2251668
• Log P: 2.2295003
• Molar Refractivity: 89.1937 cm^3
• Polarizability: 35.82333 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.12
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5