2-chloro-N-{6-methyl-7-oxo-7H,8H,8aH-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl}acetamide

• ChemBase编号: 60798
• 分子式: C8H9ClN4O2S
• 平均质量: 260.70066
• 单一同位素质量: 260.01347423
• SMILES: N12N=C(C(=O)NC2SC=C1NC(=O)CCl)C
• Canonical SMILES: CC1=NN2C(NC1=O)SC=C2NC(=O)CCl
• InChI: InChI=1S/C8H9ClN4O2S/c1-4-7(15)11-8-13(12-4)5(3-16-8)10-6(14)2-9/h3,8H,2H2,1H3,(H,10,14)(H,11,15)
• InChIKey: ZHALGNAGGUQCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{6-methyl-7-oxo-7H,8H,8aH-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl}acetamide
• IUPAC传统名: 2-chloro-N-{6-methyl-7-oxo-8H,8aH-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl}acetamide
• 别名: 2-Chloro-N-(6-methyl-7-oxo-8,8a-dihydro-7H-[1,3]-thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide

登记号

• MDL号: MFCD19103529
• PubChem SID: 162026539
• PubChem CID: 50878111

理论计算性质

• Acid pKa: 9.502662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67574304
• LogD (pH = 7.4): 0.67275697
• Log P: 0.6757813
• 摩尔折射率: 69.9504 cm^3
• 极化性: 23.150457 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false