3-(1,3-benzothiazol-6-yl)-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase ID: 712380
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C17H21N5OS/c1-17(2,3)15(9-22-7-6-18-10-22)21-16(23)20-12-4-5-13-14(8-12)24-11-19-13/h4-8,10-11,15H,9H2,1-3H3,(H2,20,21,23)
• InChIKey: RPRWCWFCHZAJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-6-yl)-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-6-yl)-1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2986982
• LogD (pH = 7.4): 2.7632325
• Log P: 2.8303106
• Molar Refractivity: 95.3181 cm^3
• Polarizability: 37.24987 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.72
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5