4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole

• ChemBase ID: 773286
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(ccs1)C
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H17N3OS/c1-4-13-16-6-7-18(13)9-12-11(3)19-15(17-12)14-10(2)5-8-20-14/h5-8H,4,9H2,1-3H3
• InChIKey: GIEKBOCPEUKNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazole
• Synonyms: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1786501
• LogD (pH = 7.4): 2.9830487
• Log P: 3.16479
• Molar Refractivity: 89.9593 cm^3
• Polarizability: 30.55604 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: 2.84
• LOG S: -3.72
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4