2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide

• ChemBase编号: 192323
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/C=C/c1ccccc1
• InChI: InChI=1S/C26H28N4O/c1-19-12-13-23-22(17-19)21-10-5-11-24-26(21)30(23)16-15-29(24)18-25(31)28-27-14-6-9-20-7-3-2-4-8-20/h2-4,6-9,12-14,17,24H,5,10-11,15-16,18H2,1H3,(H,28,31)/b9-6+,27-14+
• InChIKey: KCHRBYFDGLKMLP-RBPSKNBOSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
• IUPAC传统名: 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}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide

登记号

• PubChem SID: 164248233
• PubChem CID: 9655652

理论计算性质

• Acid pKa: 11.723415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.332178
• LogD (pH = 7.4): 4.5853586
• Log P: 4.589782
• 摩尔折射率: 126.2138 cm^3
• 极化性: 48.878155 Å^3
• 极化表面积: 49.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

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