1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}azocane

• ChemBase编号: 646607
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: n12c(C(=O)N3CCCCCCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)N1CCCCCCC1
• InChI: InChI=1S/C20H20F3N3OS/c21-20(22,23)15-8-6-14(7-9-15)16-12-26-17(13-28-19(26)24-16)18(27)25-10-4-2-1-3-5-11-25/h6-9,12-13H,1-5,10-11H2
• InChIKey: DJWKKCRORSJXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.660071
• LogD (pH = 7.4): 4.6616516
• Log P: 4.661672
• 摩尔折射率: 114.3436 cm^3
• 极化性: 38.947906 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.16
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2