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

• ChemBase ID: 771775
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1([nH]c(cn1)c1cc2c(OCCO2)cc1)C1CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)c1ncc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N3O3/c1-2-5-21-11-13(9-17(21)22)18-19-10-14(20-18)12-3-4-15-16(8-12)24-7-6-23-15/h2-4,8,10,13H,1,5-7,9,11H2,(H,19,20)
• InChIKey: VEZZJYNLQJFWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46508798
• LogD (pH = 7.4): 1.0161878
• Log P: 1.0355138
• Molar Refractivity: 89.1841 cm^3
• Polarizability: 35.514282 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.97
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4