N-ethyl-6-(2-fluorophenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 565191
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(C1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C19H20FN3O2S/c1-2-22(13-7-9-25-10-8-13)18(24)17-12-26-19-21-16(11-23(17)19)14-5-3-4-6-15(14)20/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: LIFHCMNPTGPJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(2-fluorophenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(2-fluorophenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(2-fluorophenyl)-N-(tetrahydro-2H-pyran-4-yl)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): 2.503784
• LogD (pH = 7.4): 2.5050004
• Log P: 2.5050159
• 摩尔折射率: 110.4664 cm^3
• 极化性: 38.302284 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.92
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4