2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide

• ChemBase编号: 74573
• 分子式: C12H11BrN2O2
• 平均质量: 295.13194
• 单一同位素质量: 294.0003896
• SMILES: N(=C(\COc1ccc2c(c1Br)cccc2)/N)/O
• Canonical SMILES: O/N=C(/COc1ccc2c(c1Br)cccc2)\N
• InChI: InChI=1S/C12H11BrN2O2/c13-12-9-4-2-1-3-8(9)5-6-10(12)17-7-11(14)15-16/h1-6,16H,7H2,(H2,14,15)
• InChIKey: IILFGCHWLITFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide
• IUPAC传统名: 2-[(1-bromonaphthalen-2-yl)oxy]-N'-hydroxyethanimidamide
• 别名: 2-[1-bromo(2-naphthyloxy)]-1-(hydroxyimino)ethylamine

登记号

• MDL号: MFCD00245486
• PubChem SID: 162039492
• PubChem CID: 9580393

理论计算性质

• Acid pKa: 8.9374485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3103955
• LogD (pH = 7.4): 2.2990549
• Log P: 2.311491
• 摩尔折射率: 68.4448 cm^3
• 极化性: 27.47964 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true