2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide

• ChemBase编号: 73379
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: N1=C(c2ccc(cc2)OC/C(=N/O)/N)SCC1
• Canonical SMILES: O/N=C(/COc1ccc(cc1)C1=NCCS1)\N
• InChI: InChI=1S/C11H13N3O2S/c12-10(14-15)7-16-9-3-1-8(2-4-9)11-13-5-6-17-11/h1-4,15H,5-7H2,(H2,12,14)
• InChIKey: XTOPDTAGTUIJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide
• IUPAC传统名: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide
• 别名: 2-[4-(4,5-Dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide; 2-[4-(4,5-Dihydro-1,3-thiazol-2-yl)phenoxy]acetamidoxime

登记号

• MDL号: MFCD00208034
• PubChem SID: 162038299
• PubChem CID: 9580385

理论计算性质

• Acid pKa: 9.010162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81166273
• LogD (pH = 7.4): 0.90447754
• Log P: 0.9164954
• 摩尔折射率: 67.8808 cm^3
• 极化性: 25.85407 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-203°C

安全信息

• 保存注意事项: Irritant