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

• ChemBase ID: 534802
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cc3c(OCCO3)cc2)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1ncc([nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N3O3/c22-17-8-12(10-21(17)13-2-3-13)18-19-9-14(20-18)11-1-4-15-16(7-11)24-6-5-23-15/h1,4,7,9,12-13H,2-3,5-6,8,10H2,(H,19,20)
• InChIKey: AMEKLVUGPOEWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-cyclopropyl-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): 0.19940254
• LogD (pH = 7.4): 0.75050247
• Log P: 0.7698285
• Molar Refractivity: 87.2326 cm^3
• Polarizability: 35.02884 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: 1.12
• LOG S: -3.45
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3