1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azocane

• ChemBase ID: 504153
• Molecular Formular: C19H20ClN3OS
• Molecular Mass: 373.8996
• Monoisotopic Mass: 373.10156096
• SMILES: n12c(C(=O)N3CCCCCCC3)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1cn2c(n1)scc2C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H20ClN3OS/c20-15-8-6-7-14(11-15)16-12-23-17(13-25-19(23)21-16)18(24)22-9-4-2-1-3-5-10-22/h6-8,11-13H,1-5,9-10H2
• InChIKey: GMIIZWJJCHHREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azocane
• IUPAC Traditional name: 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azocane
• Synonyms: 3-(1-azocanylcarbonyl)-6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3862815
• LogD (pH = 7.4): 4.387848
• Log P: 4.387868
• Molar Refractivity: 113.1747 cm^3
• Polarizability: 39.789917 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.79
• LOG S: -5.4
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2