1-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase ID: 767620
• Molecular Formular: C25H33N5OS
• Molecular Mass: 451.62742
• Monoisotopic Mass: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ccccc2)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCN(CC1)c1ccccc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H33N5OS/c31-24(29-13-7-2-1-3-8-14-29)23-22(30-18-19-32-25(30)26-23)20-27-12-9-15-28(17-16-27)21-10-5-4-6-11-21/h4-6,10-11,18-19H,1-3,7-9,12-17,20H2
• InChIKey: NUCCNTXAUQTXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC Traditional name: 1-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9014939
• LogD (pH = 7.4): 3.5318458
• Log P: 3.8761945
• Molar Refractivity: 143.1904 cm^3
• Polarizability: 49.55359 Å^3
• Polar Surface Area: 44.09 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: 3.81
• LOG S: -4.43
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 4