ethyl 15-cyanotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate

• ChemBase编号: 138829
• 分子式: C20H17NO2
• 平均质量: 303.35448
• 单一同位素质量: 303.12592879
• SMILES: CCOC(=O)C1(CC2c3ccccc3C1c1c2cccc1)C#N
• Canonical SMILES: CCOC(=O)C1(C#N)CC2c3c(C1c1c2cccc1)cccc3
• InChI: InChI=1S/C20H17NO2/c1-2-23-19(22)20(12-21)11-17-13-7-3-5-9-15(13)18(20)16-10-6-4-8-14(16)17/h3-10,17-18H,2,11H2,1H3
• InChIKey: HTMUDVNXDOBHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 15-cyanotetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate
• IUPAC传统名: ethyl 15-cyanotetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxylate
• 别名: 11-氰基-9,10-二氢-内-9,10-桥亚乙基蒽-11-羧酸乙酯; Ethyl 11-cyano-9,10-dihydro-endo-9,10-ethanoanthracene-11-carboxylate

登记号

• CAS号: 19277-46-4
• PubChem SID: 162233080
• PubChem CID: 3488543

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8250027
• LogD (pH = 7.4): 3.8250027
• Log P: 3.8250027
• 摩尔折射率: 87.7245 cm^3
• 极化性: 33.79548 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 级别: technical grade
• Empirical Formula (Hill Notation): C20H17NO2