4-(ethanesulfonyl)-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenol

• ChemBase ID: 538544
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: n1(c(ncc1)C1COCC1)c1cc(S(=O)(=O)CC)ccc1O
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)n1ccnc1C1COCC1)O
• InChI: InChI=1S/C15H18N2O4S/c1-2-22(19,20)12-3-4-14(18)13(9-12)17-7-6-16-15(17)11-5-8-21-10-11/h3-4,6-7,9,11,18H,2,5,8,10H2,1H3
• InChIKey: RKIPTBZCKOWGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenol
• IUPAC Traditional name: 4-(ethanesulfonyl)-2-[2-(oxolan-3-yl)imidazol-1-yl]phenol
• Synonyms: 4-(ethylsulfonyl)-2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7872667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28207287
• LogD (pH = 7.4): 0.8305089
• Log P: 0.8624169
• Molar Refractivity: 93.0929 cm^3
• Polarizability: 33.12014 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -1.44
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4