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

• ChemBase ID: 686884
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c(C2CN(C(=O)C2)CCOC)[nH]cc1c1cc(OC(C)C)ccc1
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]cc(n1)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)25-16-6-4-5-14(9-16)17-11-20-19(21-17)15-10-18(23)22(12-15)7-8-24-3/h4-6,9,11,13,15H,7-8,10,12H2,1-3H3,(H,20,21)
• InChIKey: YJWPQOHDYXBFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-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-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-[4-(3-isopropoxyphenyl)-1H-imidazol-2-yl]-1-(2-methoxyethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0969715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5807341
• LogD (pH = 7.4): 1.8214989
• Log P: 1.8257169
• Molar Refractivity: 95.4886 cm^3
• Polarizability: 38.352364 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.47
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7