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

• ChemBase编号: 704562
• 分子式: C17H14F3N3OS2
• 平均质量: 397.4377696
• 单一同位素质量: 397.05303874
• SMILES: n12c(C(=O)N3CCSCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C17H14F3N3OS2/c18-17(19,20)12-3-1-2-11(8-12)13-9-23-14(10-26-16(23)21-13)15(24)22-4-6-25-7-5-22/h1-3,8-10H,4-7H2
• InChIKey: BXCRQKGRIUFFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}thiomorpholine
• IUPAC传统名: 4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}thiomorpholine
• 别名: 3-(4-thiomorpholinylcarbonyl)-6-[3-(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): 3.2817383
• LogD (pH = 7.4): 3.283307
• Log P: 3.2833273
• 摩尔折射率: 108.3597 cm^3
• 极化性: 36.54384 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: 3.55
• LOG S: -6.04
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2