(3-{2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)methanol

• ChemBase ID: 560967
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c1(n(c2cc(CO)ccc2)ccn1)c1sc(cc1)C1OCCCC1
• Canonical SMILES: OCc1cccc(c1)n1ccnc1c1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H20N2O2S/c22-13-14-4-3-5-15(12-14)21-10-9-20-19(21)18-8-7-17(24-18)16-6-1-2-11-23-16/h3-5,7-10,12,16,22H,1-2,6,11,13H2
• InChIKey: LTWWGWACIGUUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}phenyl)methanol
• IUPAC Traditional name: (3-{2-[5-(oxan-2-yl)thiophen-2-yl]imidazol-1-yl}phenyl)methanol
• Synonyms: (3-{2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazol-1-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5405958
• LogD (pH = 7.4): 3.6870153
• Log P: 3.6893282
• Molar Refractivity: 115.9772 cm^3
• Polarizability: 37.974453 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.56
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4