4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 734982
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cc3c(OCCO3)cc2)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)c1ncc([nH]1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H21N3O3/c1-11(2)21-10-13(8-17(21)22)18-19-9-14(20-18)12-3-4-15-16(7-12)24-6-5-23-15/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H,19,20)
• InChIKey: TVQMXOFMISMCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5072209
• LogD (pH = 7.4): 1.0583209
• Log P: 1.077647
• Molar Refractivity: 89.1888 cm^3
• Polarizability: 35.755867 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.04
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3