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

• ChemBase编号: 705011
• 分子式: C14H11N5O2S2
• 平均质量: 345.39944
• 单一同位素质量: 345.03541662
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C14H11N5O2S2/c20-13(10-8-19-3-5-23-14(19)16-10)15-7-11-17-12(21-18-11)6-9-2-1-4-22-9/h1-5,8H,6-7H2,(H,15,20)
• InChIKey: RYICRMQIJGIBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2227097
• LogD (pH = 7.4): 2.222741
• Log P: 2.2227416
• 摩尔折射率: 97.9074 cm^3
• 极化性: 31.556913 Å^3
• 极化表面积: 85.32 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: -3.25
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5