2-methoxy-4-{[2-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazol-1-yl]methyl}phenol

• ChemBase ID: 603592
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(c2c(cc3c(c2)OCCCO3)OC)n(Cc2cc(c(cc2)O)OC)ccn1
• Canonical SMILES: COc1cc2OCCCOc2cc1c1nccn1Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H22N2O5/c1-25-17-12-20-19(27-8-3-9-28-20)11-15(17)21-22-6-7-23(21)13-14-4-5-16(24)18(10-14)26-2/h4-7,10-12,24H,3,8-9,13H2,1-2H3
• InChIKey: MOAKZFLZWGOUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.24014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3621597
• LogD (pH = 7.4): 2.7709277
• Log P: 2.7818797
• Molar Refractivity: 114.3538 cm^3
• Polarizability: 40.560738 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -4.09
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5