N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide

• ChemBase编号: 128024
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: Oc1c(C(C)(C)C)cc(cc1C(C)(C)C)/C=N/NC(=O)c1cc2OCOc2cc1[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc2OCOc2cc1[N+](=O)[O-])N/N=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)
• InChIKey: XEYZVZBNMMRXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide
• IUPAC传统名: N'-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-6-nitro-2H-1,3-benzodioxole-5-carbohydrazide
• 别名: LASSBio-881

登记号

• PubChem SID: 162222340
• PubChem CID: 16721055
• 维基百科标题: LASSBio-881

理论计算性质

• Acid pKa: 8.646502
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.3125973
• LogD (pH = 7.4): 5.291651
• Log P: 5.3128996
• 摩尔折射率: 120.6398 cm^3
• 极化性: 44.87497 Å^3
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false