2-({2-[2-(propan-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)-1,3-benzothiazole

• ChemBase ID: 718774
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(nc(oc1)C(C)C)c1n(Cc2nc3c(s2)cccc3)ccn1
• Canonical SMILES: CC(c1occ(n1)c1nccn1Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C17H16N4OS/c1-11(2)17-20-13(10-22-17)16-18-7-8-21(16)9-15-19-12-5-3-4-6-14(12)23-15/h3-8,10-11H,9H2,1-2H3
• InChIKey: STKAMXNXHRGFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(propan-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}methyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-{[2-(2-isopropyl-1,3-oxazol-4-yl)imidazol-1-yl]methyl}-1,3-benzothiazole
• Synonyms: 2-{[2-(2-isopropyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6586027
• LogD (pH = 7.4): 3.7343416
• Log P: 3.7354162
• Molar Refractivity: 98.0009 cm^3
• Polarizability: 35.49387 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -3.52
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4