(E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide

• ChemBase编号: 124885
• 分子式: C13H10F3N3O2
• 平均质量: 297.2326096
• 单一同位素质量: 297.07251124
• SMILES: C(c1cnc(Oc2ccc(/C(=N\O)/N)cc2)cc1)(F)(F)F
• Canonical SMILES: O/N=C(\c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)/N
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-6-11(18-7-9)21-10-4-1-8(2-5-10)12(17)19-20/h1-7,20H,(H2,17,19)
• InChIKey: RHAVFJMKHOLIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• IUPAC传统名: (E)-N'-hydroxy-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-carboximidamide
• 别名: (E)-N'-hydroxy-4-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzimidamide

登记号

• PubChem SID: 162219238
• PubChem CID: 5709632

理论计算性质

• Acid pKa: 9.092448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4876986
• LogD (pH = 7.4): 2.6321676
• Log P: 2.6454532
• 摩尔折射率: 69.4513 cm^3
• 极化性: 25.346537 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true