5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 668606
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(n(Cc2cc(no2)C(C)C)ccn1)c1c(ccs1)C
• Canonical SMILES: CC(c1noc(c1)Cn1ccnc1c1sccc1C)C
• InChI: InChI=1S/C15H17N3OS/c1-10(2)13-8-12(19-17-13)9-18-6-5-16-15(18)14-11(3)4-7-20-14/h4-8,10H,9H2,1-3H3
• InChIKey: KSGZLQPLGMYIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-isopropyl-5-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5246248
• LogD (pH = 7.4): 3.7730691
• Log P: 3.7777035
• Molar Refractivity: 90.6672 cm^3
• Polarizability: 30.614204 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.46
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4