N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 358392
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C17H15N5O3S/c1-11-16(21-25-20-11)24-8-7-18-15(23)14-10-26-17-19-13(9-22(14)17)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,23)
• InChIKey: QWFVQRCKJYXFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.984131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7777514
• LogD (pH = 7.4): 1.7793461
• Log P: 1.7793665
• 摩尔折射率: 107.957 cm^3
• 极化性: 36.652462 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.46
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6