6-(2,5-dimethylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 313989
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C18H17N5O2S/c1-10-4-5-11(2)13(6-10)14-8-23-15(9-26-18(23)20-14)17(24)19-7-16-22-21-12(3)25-16/h4-6,8-9H,7H2,1-3H3,(H,19,24)
• InChIKey: XWPYFTFMYZYYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7480338
• LogD (pH = 7.4): 1.7496105
• Log P: 1.7496307
• 摩尔折射率: 111.5175 cm^3
• 极化性: 37.62084 Å^3
• 极化表面积: 85.32 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.81
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4