(2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 161893
• 分子式: C33H34ClNO2
• 平均质量: 512.08156
• 单一同位素质量: 511.22780701
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(/CCCl)\c1ccccc1)/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: ClCC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1ccc(cc1)OCc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C33H34ClNO2/c1-35(2)23-24-36-30-17-13-28(14-18-30)33(32(21-22-34)27-11-7-4-8-12-27)29-15-19-31(20-16-29)37-25-26-9-5-3-6-10-26/h3-20H,21-25H2,1-2H3/b33-32+
• InChIKey: DGDTYGYVAGGUTB-ULIFNZDWSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[(1Z)-1-[4-(benzyloxy)phenyl]-4-chloro-2-phenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine
• 别名: (Z)-2-[4-[4-chloro-2-phenyl-1-[4-(phenylmethoxy)phenyl]-1-butenyl]phenoxy]-N,N-dimethyl-ethanamine; 4-Benzyloxy Toremifene

登记号

• CAS号: 176671-79-7
• PubChem SID: 162256028
• PubChem CID: 67771584

理论计算性质

• 极化性: 60.33801 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7697577
• LogD (pH = 7.4): 6.4562526
• Log P: 7.835937
• 摩尔折射率: 164.4863 cm^3

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B288470

Toremifene (T547500) derivative. A triphenylalkene derivative with anti-estrogenic, and anti-tumor properties.