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

• ChemBase编号: 336199
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1nnc(o1)C
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C17H15N5O3S/c1-10-20-21-15(25-10)7-18-16(23)13-9-26-17-19-12(8-22(13)17)11-5-3-4-6-14(11)24-2/h3-6,8-9H,7H2,1-2H3,(H,18,23)
• InChIKey: LZZFSHJJFXAEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-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-methoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-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: 14.588873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56380624
• LogD (pH = 7.4): 0.56510013
• Log P: 0.56511664
• 摩尔折射率: 107.8983 cm^3
• 极化性: 36.6478 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.8
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4