1-{3-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 637246
• Molecular Formular: C19H15ClN4O3
• Molecular Mass: 382.8004
• Monoisotopic Mass: 382.08326804
• SMILES: c1(c2c(cc3c(c2)OCO3)Cl)n(c2cc(N3C(=O)NCC3)ccc2)ccn1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H15ClN4O3/c20-15-10-17-16(26-11-27-17)9-14(15)18-21-4-6-23(18)12-2-1-3-13(8-12)24-7-5-22-19(24)25/h1-4,6,8-10H,5,7,11H2,(H,22,25)
• InChIKey: XODYKBJYVOKTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{3-[2-(6-chloro-1,3-benzodioxol-5-yl)-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): 2.4997857
• LogD (pH = 7.4): 2.8026235
• Log P: 2.8088408
• Molar Refractivity: 119.263 cm^3
• Polarizability: 39.16438 Å^3
• Polar Surface Area: 68.62 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: 2.41
• LOG S: -4.05
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3