4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzene-1-carboximidamide

• ChemBase编号: 86416
• 分子式: C13H17Cl3N2O2
• 平均质量: 339.64528
• 单一同位素质量: 338.03556083
• SMILES: N(/C(=N/O)/c1ccc(cc1)C(C)(C)C)C(C(Cl)(Cl)Cl)O
• Canonical SMILES: O/N=C(\c1ccc(cc1)C(C)(C)C)/NC(C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C13H17Cl3N2O2/c1-12(2,3)9-6-4-8(5-7-9)10(18-20)17-11(19)13(14,15)16/h4-7,11,19-20H,1-3H3,(H,17,18)
• InChIKey: HDLUQWIUNMLYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzene-1-carboximidamide
• IUPAC传统名: 4-tert-butyl-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzenecarboximidamide
• 别名: 4-(tert-butyl)-N'-hydroxy-N-(2,2,2-trichloro-1-hydroxyethyl)benzenecarboximidamide

登记号

• MDL号: MFCD00207905
• PubChem SID: 162073532
• PubChem CID: 5712658

理论计算性质

• Acid pKa: 9.026055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.923986
• LogD (pH = 7.4): 3.9140172
• Log P: 3.9241302
• 摩尔折射率: 83.5051 cm^3
• 极化性: 31.926786 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true