2-{[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 838369
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(n(CC(Cc2sccc2)CO)ccn1)c1oc(cc1)C
• Canonical SMILES: OCC(Cn1ccnc1c1ccc(o1)C)Cc1cccs1
• InChI: InChI=1S/C16H18N2O2S/c1-12-4-5-15(20-12)16-17-6-7-18(16)10-13(11-19)9-14-3-2-8-21-14/h2-8,13,19H,9-11H2,1H3
• InChIKey: PDYZUAXVKZACJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(5-methylfuran-2-yl)imidazol-1-yl]methyl}-3-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-2-(2-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6054115
• LogD (pH = 7.4): 2.7020502
• Log P: 2.7034655
• Molar Refractivity: 93.8657 cm^3
• Polarizability: 32.122482 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.17
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 6