2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 731472
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(noc1CNC(=O)Cc1n2c(=NCC2)sc1)c1cc(ccc1)C
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-3-2-4-12(7-11)16-20-15(24-21-16)9-19-14(23)8-13-10-25-17-18-5-6-22(13)17/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,23)
• InChIKey: FULYDCGPQDHFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.701385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4476155
• LogD (pH = 7.4): 2.0631113
• Log P: 2.0809717
• 摩尔折射率: 108.7924 cm^3
• 极化性: 36.690323 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.33
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5