4-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane

• ChemBase ID: 399142
• Molecular Formular: C24H23N3OS
• Molecular Mass: 401.52392
• Monoisotopic Mass: 401.15618337
• SMILES: n12c(C(=O)N3CCC(c4ccccc4)CCC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H23N3OS/c28-23(26-14-7-12-19(13-15-26)18-8-3-1-4-9-18)22-17-29-24-25-21(16-27(22)24)20-10-5-2-6-11-20/h1-6,8-11,16-17,19H,7,12-15H2
• InChIKey: QUHNVIUKYQAMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane
• Synonyms: 6-phenyl-3-[(4-phenyl-1-azepanyl)carbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.758479
• LogD (pH = 7.4): 4.7600574
• Log P: 4.760078
• Molar Refractivity: 128.4125 cm^3
• Polarizability: 45.695225 Å^3
• Polar Surface Area: 37.61 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: 4.93
• LOG S: -6.91
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 3