6-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]quinoxaline

• ChemBase ID: 661832
• Molecular Formular: C18H11ClN4O2
• Molecular Mass: 350.75854
• Monoisotopic Mass: 350.05705329
• SMILES: c1(c2c(cc3c(c2)OCO3)Cl)n(c2cc3nccnc3cc2)ccn1
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1c1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H11ClN4O2/c19-13-9-17-16(24-10-25-17)8-12(13)18-22-5-6-23(18)11-1-2-14-15(7-11)21-4-3-20-14/h1-9H,10H2
• InChIKey: RCUWVPYRQUDSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]quinoxaline
• IUPAC Traditional name: 6-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]quinoxaline
• Synonyms: 6-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0051775
• LogD (pH = 7.4): 3.3080747
• Log P: 3.3142912
• Molar Refractivity: 111.0721 cm^3
• Polarizability: 37.74172 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -4.51
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2