dimethyl(2-{4-[(1E)-2-phenyl-1-[(1,2,3,4,5,6-13C6)phenyl]but-1-en-1-yl]phenoxy}ethyl)amine

• ChemBase编号: 177985
• 分子式: C26H29NO
• 平均质量: 377.47048903
• 单一同位素质量: 377.24504358
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/[13c]1[13cH][13cH][13cH][13cH][13cH]1)OCCN(C)C
• Canonical SMILES: CC/C(=C(\[13c]1[13cH][13cH][13cH][13cH][13cH]1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-/i6+1,9+1,10+1,13+1,14+1,22+1
• InChIKey: NKANXQFJJICGDU-JTAPQUQISA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[(1E)-2-phenyl-1-[(1,2,3,4,5,6-^1^3C₆)phenyl]but-1-en-1-yl]phenoxy}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[(1E)-2-phenyl-1-[(1,2,3,4,5,6-^1^3C₆)phenyl]but-1-en-1-yl]phenoxy}ethyl)amine
• 别名: (Z)-2-[4-[1-(phenyl-13C6)-2-phenyl-1-butenyl]phenoxy]-N,N-dimethylethanamine; ICI 47699-13C6; Mammaton-13C6; Novaldex-13C6; Tamoxifen-13C6; Z-Tamoxifen-13C6; trans-Tamoxifen-13C6; Tamoxifen-13C6

登记号

• PubChem SID: 164233895
• PubChem CID: 71752288

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2851102
• LogD (pH = 7.4): 4.971639
• Log P: 6.351222
• 摩尔折射率: 128.4308 cm^3
• 极化性: 46.4946 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T006002

A labelled Tamoxifen; a selective estrogen response modifier (SERM), protein kinase C inhibitor and anti-angiogenetic factor. Tamoxifen is a prodrug that is metabolized to active metabolites 4-hydroxytamoxifen (4-OHT) and endoxifen by cytochrome P450 isof

参考文献

• Sutherland, R., et al.: Nature, 267, 434 (1977)
• Lerner, L., et al.: Cancer Res., 50, 4177 (1977)
• Love, R., et al.: J. Clin. Oncol., 20 2559 (1977)