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

• ChemBase ID: 849609
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)20-10-13(8-16(20)21)17-18-9-15(19-17)12-4-6-14(22-3)7-5-12/h4-7,9,11,13H,8,10H2,1-3H3,(H,18,19)
• InChIKey: ZWVAMHLFYDQZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.283432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.622669
• LogD (pH = 7.4): 1.8683584
• Log P: 1.8726923
• Molar Refractivity: 84.4451 cm^3
• Polarizability: 33.97937 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: 1.39
• LOG S: -2.57
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4