1-(3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

• ChemBase ID: 579364
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H22N4O3/c1-15(11-16-5-6-19-20(12-16)29-14-28-19)21-23-7-9-25(21)17-3-2-4-18(13-17)26-10-8-24-22(26)27/h2-7,9,12-13,15H,8,10-11,14H2,1H3,(H,24,27)
• InChIKey: ZPXYQQXCUXIHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}phenyl)imidazolidin-2-one
• Synonyms: 1-(3-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.248711
• LogD (pH = 7.4): 3.0452275
• Log P: 3.1249852
• Molar Refractivity: 117.6947 cm^3
• Polarizability: 41.96705 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.53
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5