6-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]quinoxaline

• ChemBase ID: 720426
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(c2c(cc3c(c2)OCCCO3)OC)n(c2cc3nccnc3cc2)ccn1
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nccn1c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H18N4O3/c1-26-18-13-20-19(27-9-2-10-28-20)12-15(18)21-24-7-8-25(21)14-3-4-16-17(11-14)23-6-5-22-16/h3-8,11-13H,2,9-10H2,1H3
• InChIKey: AXGZHKBRKDSKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]quinoxaline
• IUPAC Traditional name: 6-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]quinoxaline
• Synonyms: 6-[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2221818
• LogD (pH = 7.4): 2.4970677
• Log P: 2.502434
• Molar Refractivity: 122.7864 cm^3
• Polarizability: 42.083168 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.72
• LOG S: -5.11
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 3