2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole

• ChemBase ID: 577754
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(c2ncc[nH]2)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1c1ncc[nH]1
• InChI: InChI=1S/C13H14N2O3/c1-16-10-8-12-11(17-5-2-6-18-12)7-9(10)13-14-3-4-15-13/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
• InChIKey: CVKJZNANZJBYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole
• IUPAC Traditional name: 2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole
• Synonyms: 2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7701582
• LogD (pH = 7.4): 1.2789387
• Log P: 1.294967
• Molar Refractivity: 76.4004 cm^3
• Polarizability: 26.079874 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -2.79
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 2