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

• ChemBase ID: 500397
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(nc(c(o1)C)Cn1cnc(c1)C)c1c(ccs1)C
• Canonical SMILES: Cc1ncn(c1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C14H15N3OS/c1-9-4-5-19-13(9)14-16-12(11(3)18-14)7-17-6-10(2)15-8-17/h4-6,8H,7H2,1-3H3
• InChIKey: YCXHSFGHWMCYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6633543
• LogD (pH = 7.4): 2.4148166
• Log P: 2.4725595
• Molar Refractivity: 85.4832 cm^3
• Polarizability: 28.719452 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -3.41
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3