1-(2-methoxyethyl)-4-[4-(thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 345395
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1c(C2CN(C(=O)C2)CCOC)[nH]cc1c1sccc1
• Canonical SMILES: COCCN1CC(CC1=O)c1[nH]cc(n1)c1cccs1
• InChI: InChI=1S/C14H17N3O2S/c1-19-5-4-17-9-10(7-13(17)18)14-15-8-11(16-14)12-3-2-6-20-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H,15,16)
• InChIKey: NTWGRMNXTSDSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.262101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8402216
• LogD (pH = 7.4): 0.9849257
• Log P: 0.9871532
• Molar Refractivity: 76.7479 cm^3
• Polarizability: 30.825047 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.1