N'-[(1E)-(3-bromophenyl)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: 192296
• 分子式: C24H25BrN4O
• 平均质量: 465.3855
• 单一同位素质量: 464.12117344
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1cc(Br)ccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1cccc(c1)Br
• InChI: InChI=1S/C24H25BrN4O/c1-16-8-9-21-20(12-16)19-6-3-7-22-24(19)29(21)11-10-28(22)15-23(30)27-26-14-17-4-2-5-18(25)13-17/h2,4-5,8-9,12-14,22H,3,6-7,10-11,15H2,1H3,(H,27,30)/b26-14+
• InChIKey: UKEZAPNEYDLMIN-VULFUBBASA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-(3-bromophenyl)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)-(3-bromophenyl)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: 164248206
• PubChem CID: 9633143

理论计算性质

• Acid pKa: 11.701872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.825497
• LogD (pH = 7.4): 5.062749
• Log P: 5.066813
• 摩尔折射率: 124.3441 cm^3
• 极化性: 47.949604 Å^3
• 极化表面积: 49.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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