5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyaniline

• ChemBase编号: 179172
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(cc(cc(c1)/C=C\c1ccc(c(c1)N)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C\c2ccc(c(c2)N)OC)cc(c1)OC
• InChI: InChI=1S/C17H19NO3/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11H,18H2,1-3H3/b5-4-
• InChIKey: OEQWGVQMUXYOJC-PLNGDYQASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyaniline
• IUPAC传统名: 5-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyaniline
• 别名: 5-[(1Z)-2-(3,5-Dimethoxyphenyl)ethenyl]-2-methoxy-benzenamine; cis-3,4',5-Trimethoxy-3'-aminostilbene

登记号

• CAS号: 586410-12-0
• PubChem SID: 164235082
• PubChem CID: 10446642

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9975927
• LogD (pH = 7.4): 3.0109737
• Log P: 3.011147
• 摩尔折射率: 85.6028 cm^3
• 极化性: 32.205944 Å^3
• 极化表面积: 53.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - T795625

A derivative of Resveratrol which shows apoptotic activity at nanomolar concentrations. Has an IC50= 0.3. It showed activity toward resistant HL60R cells and their activity was higher than that of several classic chemotherapeutic agents.

参考文献

• Roberti, M., et al.: J. Med. Chem., 46, 3546 (2003)