3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 672124
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: n1(c(c2scc(c2)C#CCO)ncc1)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1ccnc1c1scc(c1)C#CCO
• InChI: InChI=1S/C16H18N2O3S/c1-2-21-14-10-20-9-13(14)18-6-5-17-16(18)15-8-12(11-22-15)4-3-7-19/h5-6,8,11,13-14,19H,2,7,9-10H2,1H3/t13-,14-/m0/s1
• InChIKey: BFHRLXPUDMRNPX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-imidazol-2-yl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5668666
• LogD (pH = 7.4): 1.7936522
• Log P: 1.7977306
• Molar Refractivity: 92.5558 cm^3
• Polarizability: 32.76027 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.35
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6