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

• ChemBase编号: 443466
• 分子式: C15H13N5O2S2
• 平均质量: 359.42602
• 单一同位素质量: 359.05106668
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H13N5O2S2/c21-13(6-10-9-20-3-5-24-15(20)17-10)16-8-14-18-12(19-22-14)7-11-2-1-4-23-11/h1-5,9H,6-8H2,(H,16,21)
• InChIKey: AVZAHIWOZSOWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.030641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.285868
• LogD (pH = 7.4): 2.2990491
• Log P: 2.2992294
• 摩尔折射率: 101.9588 cm^3
• 极化性: 33.568237 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.4
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6