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

• ChemBase编号: 837987
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12=NCCn1c(CC(=O)NCCc1c(ncs1)C)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCCc1scnc1C
• InChI: InChI=1S/C13H16N4OS2/c1-9-11(20-8-16-9)2-3-14-12(18)6-10-7-19-13-15-4-5-17(10)13/h7-8H,2-6H2,1H3,(H,14,18)
• InChIKey: MFDSTFPLUPHLIF-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.135206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33015835
• LogD (pH = 7.4): 0.28484347
• Log P: 0.30269572
• 摩尔折射率: 82.8464 cm^3
• 极化性: 30.942345 Å^3
• 极化表面积: 57.59 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: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.69
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5