1-(propan-2-yl)-4-{4-[3-(propan-2-yloxy)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one

• ChemBase ID: 708501
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)c1c[nH]c(n1)C1CN(C(=O)C1)C(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)22-11-15(9-18(22)23)19-20-10-17(21-19)14-6-5-7-16(8-14)24-13(3)4/h5-8,10,12-13,15H,9,11H2,1-4H3,(H,20,21)
• InChIKey: OSEXTGJBKJMVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-{4-[3-(propan-2-yloxy)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3-isopropoxyphenyl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[4-(3-isopropoxyphenyl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4010944
• LogD (pH = 7.4): 2.6418574
• Log P: 2.6460752
• Molar Refractivity: 93.6125 cm^3
• Polarizability: 37.6706 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: 2.23
• LOG S: -3.49
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5