(2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine

• ChemBase编号: 179860
• 分子式: C26H28ClNO
• 平均质量: 405.95962
• 单一同位素质量: 405.1859422
• SMILES: C(=C(\c1ccccc1)/Cl)(\c1ccc(cc1)OCCN(CC)CC)/c1ccccc1
• Canonical SMILES: CCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Cl)/c1ccccc1)CC
• InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
• InChIKey: GKIRPKYJQBWNGO-OCEACIFDSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine
• IUPAC传统名: (2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine
• 别名: Cisclomiphene; Clomifene; Enclomifene

登记号

• CAS号: 15690-57-0
• PubChem SID: 164235770
• PubChem CID: 1548953

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1481478
• LogD (pH = 7.4): 4.573795
• Log P: 6.474938
• 摩尔折射率: 133.7612 cm^3
• 极化性: 48.233112 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 生物活性机理: Estrogen antagonist; Gonadotrophin inhibitor

产品相关信息

• 应用领域: Antiestrogenic; Gonad stimulant

参考文献

• Bishop, P.M.F., Br. Med. Bull., 1970, 26, 22, (pharmacol)
• Ger. Pat., 1972, 2 224 240; CA, 78, 58036t, (synth)
• Ernst, S. et al., Acta Cryst. B, 1976, 32, 291, (cryst struct)
• Ernst, S. et al., J. Pharm. Sci., 1976, 65, 148, (stereochem)
• Crawley, G.C., Kirk-Othmer Encycl. Chem. Technol., 3rd edn., Wiley, 1978, 12, 658, (rev, pharmacol, tox)
• IARC Monog., 1979, 21, 551; Suppl. 7, 172; Suppl. 6, 184, (rev, tox)
• Clark, J.H. et al., Pharmacol. Ther., 1981, 15, 467, (rev, pharmacol)
• Adashi, E.Y., Fertil. Steril., 1984, 42, 331, (rev)
• Dolginova, E.M. et al., Khim.-Farm. Zh., 1984, 18, 1318, (synth, pharmacol)
• Rao, P.N. et al., J. Labelled Compd. Radiopharm., 1985, 22, 245, (synth)
• Birkenfeld, A. et al., Hum. Reprod., 1986, 1, 387, (rev)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 7396
• Al-Hassan, M.I., Org. Prep. Proced. Int., 1991, 23, 116, (synth)
• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1179
• McLeish, M.J. et al., Anal. Profiles Drug Subst., 1998, 25, 85-120, (rev, pharmacol)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, CMX500; CMX700