2,4-di-tert-butyl-6-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenol

• ChemBase编号: 121752
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: c1(c(c(/N=C/c2c(O)cccc2)cc(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: Oc1ccccc1/C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C21H27NO2/c1-20(2,3)15-11-16(21(4,5)6)19(24)17(12-15)22-13-14-9-7-8-10-18(14)23/h7-13,23-24H,1-6H3/b22-13+
• InChIKey: FYIGTRINSIJEDN-LPYMAVHISA-N

名称和登记号

名称

• IUPAC标准名: 2,4-di-tert-butyl-6-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenol
• IUPAC传统名: 2,4-di-tert-butyl-6-[(E)-[(2-hydroxyphenyl)methylidene]amino]phenol
• 别名: (E)-2,4-di-tert-butyl-6-((2-hydroxybenzylidene)amino)phenol

登记号

• PubChem SID: 162216105
• PubChem CID: 5407423

理论计算性质

• Acid pKa: 8.667657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.330188
• LogD (pH = 7.4): 6.307549
• Log P: 6.3304887
• 摩尔折射率: 102.6812 cm^3
• 极化性: 38.268505 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false