2-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1,3-benzothiazole

• ChemBase ID: 862510
• Molecular Formular: C15H17N3S
• Molecular Mass: 271.38058
• Monoisotopic Mass: 271.11431856
• SMILES: n1(c(ncc1)C(C)(C)C)Cc1nc2c(s1)cccc2
• Canonical SMILES: CC(c1nccn1Cc1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C15H17N3S/c1-15(2,3)14-16-8-9-18(14)10-13-17-11-6-4-5-7-12(11)19-13/h4-9H,10H2,1-3H3
• InChIKey: OJOSNXHVRFXJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[(2-tert-butylimidazol-1-yl)methyl]-1,3-benzothiazole
• Synonyms: 2-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.43
• LOG S: -4.11
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 77.0629 cm^3
• Polarizability: 31.086292 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0094988
• LogD (pH = 7.4): 3.8263175
• Log P: 3.9389186