2-(2-fluorophenoxymethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 491580
• 分子式: C17H13FN4O3S
• 平均质量: 372.3735232
• 单一同位素质量: 372.06923952
• SMILES: c12nc(cn1ccs2)CNC(=O)c1nc(oc1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H13FN4O3S/c18-12-3-1-2-4-14(12)24-10-15-21-13(9-25-15)16(23)19-7-11-8-22-5-6-26-17(22)20-11/h1-6,8-9H,7,10H2,(H,19,23)
• InChIKey: CHURGJROMVJNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.029352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7740119
• LogD (pH = 7.4): 1.7837888
• Log P: 1.7839241
• 摩尔折射率: 102.5345 cm^3
• 极化性: 34.183548 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.96
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6