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

• ChemBase编号: 767620
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(1-azocanylcarbonyl)-5-[(4-phenyl-1,4-diazepan-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9014939
• LogD (pH = 7.4): 3.5318458
• Log P: 3.8761945
• 摩尔折射率: 143.1904 cm^3
• 极化性: 49.55359 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.43
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4