tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate

• ChemBase编号: 273407
• 分子式: C14H18F3N3O4
• 平均质量: 349.3056296
• 单一同位素质量: 349.12494073
• SMILES: C(c1c(OC(F)(F)F)cccc1)(/C(=N/O)/N)NC(=O)OC(C)(C)C
• Canonical SMILES: O/N=C(/C(c1ccccc1OC(F)(F)F)NC(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(21)19-10(11(18)20-22)8-6-4-5-7-9(8)23-14(15,16)17/h4-7,10,22H,1-3H3,(H2,18,20)(H,19,21)
• InChIKey: QPHDBLHAVOQTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate
• IUPAC传统名: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate
• 别名: tert-butyl N-[(N'-hydroxycarbamimidoyl)[2-(trifluoromethoxy)phenyl]methyl]carbamate

登记号

• MDL号: MFCD18483334
• PubChem SID: 164329317
• PubChem CID: 54592831

理论计算性质

• Acid pKa: 8.933268
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9673648
• LogD (pH = 7.4): 2.959039
• Log P: 2.9718666
• 摩尔折射率: 74.0706 cm^3
• 极化性: 29.711462 Å^3
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 121°C
• 疏水性(logP): 3.078

产品相关信息

• 纯度: 95%