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

• ChemBase ID: 347105
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(n(c2c(CCO)cccc2)ccn1)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C21H22N2O4/c1-25-18-14-20-19(26-11-4-12-27-20)13-16(18)21-22-8-9-23(21)17-6-3-2-5-15(17)7-10-24/h2-3,5-6,8-9,13-14,24H,4,7,10-12H2,1H3
• InChIKey: DPAPEJCHUCKGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.86068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4184296
• LogD (pH = 7.4): 2.6925662
• Log P: 2.697913
• Molar Refractivity: 122.9649 cm^3
• Polarizability: 40.570934 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -5.1
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5