1-tert-butyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 642967
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: N1(C(=O)CC(c2nc(c3c(cc(cc3)OC)F)c[nH]2)C1)C(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-18(2,3)22-10-11(7-16(22)23)17-20-9-15(21-17)13-6-5-12(24-4)8-14(13)19/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,21)
• InChIKey: QTZAKASGOOMIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0901837
• LogD (pH = 7.4): 2.2926075
• Log P: 2.295971
• Molar Refractivity: 89.2997 cm^3
• Polarizability: 35.476486 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -4.18
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4