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

• ChemBase编号: 191613
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3N(CC(=O)N/N=C/c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)CN1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C30H36N4O2/c1-36-24-13-10-21(11-14-24)19-31-32-29(35)20-33-16-17-34-27-15-12-23(22-6-3-2-4-7-22)18-26(27)25-8-5-9-28(33)30(25)34/h10-15,18-19,22,28H,2-9,16-17,20H2,1H3,(H,32,35)/b31-19+
• InChIKey: VAMSSRSUXVXOMV-ZCTHSVRISA-N

名称和登记号

名称

• IUPAC标准名: 2-{12-cyclohexyl-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)-(4-methoxyphenyl)methylidene]acetohydrazide
• IUPAC传统名: 2-{12-cyclohexyl-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)-(4-methoxyphenyl)methylidene]acetohydrazide

登记号

• PubChem SID: 164247523
• PubChem CID: 9636434

理论计算性质

• Acid pKa: 11.702373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.49929
• LogD (pH = 7.4): 5.7378635
• Log P: 5.741957
• 摩尔折射率: 144.3349 cm^3
• 极化性: 56.31557 Å^3
• 极化表面积: 58.86 Å^2
• 可自由旋转的化学键: 6
• 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