N-(2-methoxyethyl)-N-methyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 558754
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: n12c(C(=O)N(CCOC)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N3O2S/c1-22(6-7-25-2)15(24)14-10-26-16-21-13(9-23(14)16)11-4-3-5-12(8-11)17(18,19)20/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: XFATXCCWRMUKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-methyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8735998
• LogD (pH = 7.4): 2.8751729
• Log P: 2.8751929
• 摩尔折射率: 104.0431 cm^3
• 极化性: 34.93801 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4