N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

• ChemBase编号: 192140
• 分子式: C24H25BrN4O2
• 平均质量: 481.3849
• 单一同位素质量: 480.11608806
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1c(ccc(c1)Br)O)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C24H25BrN4O2/c1-15-5-7-20-19(11-15)18-3-2-4-21-24(18)29(20)10-9-28(21)14-23(31)27-26-13-16-12-17(25)6-8-22(16)30/h5-8,11-13,21,30H,2-4,9-10,14H2,1H3,(H,27,31)/b26-13+
• InChIKey: YOBGMXPAARURLD-LGJNPRDNSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide
• IUPAC传统名: N'-[(1E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

登记号

• PubChem SID: 164248050
• PubChem CID: 5910617

理论计算性质

• Acid pKa: 8.32919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.532136
• LogD (pH = 7.4): 4.7114186
• Log P: 4.763248
• 摩尔折射率: 126.325 cm^3
• 极化性: 48.577183 Å^3
• 极化表面积: 69.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (~5:1)
• 分类: Derivatives & analogs of Natural Compounds