2-{12-cyclohexyl-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: 191963
• 分子式: C31H36N4O
• 平均质量: 480.64374
• 单一同位素质量: 480.28891179
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3N(CC(=O)N/N=C/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1)N/N=C/C=C/c1ccccc1
• InChI: InChI=1S/C31H36N4O/c36-30(33-32-18-8-11-23-9-3-1-4-10-23)22-34-19-20-35-28-17-16-25(24-12-5-2-6-13-24)21-27(28)26-14-7-15-29(34)31(26)35/h1,3-4,8-11,16-18,21,24,29H,2,5-7,12-15,19-20,22H2,(H,33,36)/b11-8+,32-18+
• InChIKey: LOCLHXKYHXMWRG-PRSURORUSA-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,2E)-3-phenylprop-2-en-1-ylidene]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,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide

登记号

• PubChem SID: 164247873
• PubChem CID: 9665405

理论计算性质

• Acid pKa: 11.723415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9410176
• LogD (pH = 7.4): 6.187089
• Log P: 6.19135
• 摩尔折射率: 147.3642 cm^3
• 极化性: 57.368633 Å^3
• 极化表面积: 49.63 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