1-{[2-(diethylamino)ethyl]sulfanyl}-2,2-diphenylethan-1-one

• ChemBase编号: 179862
• 分子式: C20H25NOS
• 平均质量: 327.4836
• 单一同位素质量: 327.16568543
• SMILES: C(=O)(C(c1ccccc1)c1ccccc1)SCCN(CC)CC
• Canonical SMILES: CCN(CCSC(=O)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
• InChIKey: WHLUQAYNVOGZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(diethylamino)ethyl]sulfanyl}-2,2-diphenylethan-1-one
• IUPAC传统名: 1-{[2-(diethylamino)ethyl]sulfanyl}-2,2-diphenylethan-1-one
• 别名: Thiphenamil; Tifenamil

登记号

• CAS号: 82-99-5
• PubChem SID: 164235772
• PubChem CID: 11061

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3214482
• LogD (pH = 7.4): 2.7218378
• Log P: 4.660883
• 摩尔折射率: 100.8194 cm^3
• 极化性: 39.412678 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Acetylcholinesterase inhibitor; Parasympatholytic

产品相关信息

• 应用领域: Investigated for treatment of urinary disorders; Smooth muscle relaxant, anticholinergic agent

参考文献

• Richardson, A.G., J. Pharm. Sci., 1966, 55, 1316, (synth, pharmacol)
• Martindale, The Extra Pharmacopoeia, 28th/29th edn., Pharmaceutical Press, 1982, 417
• Thompson, J.S., J. Surg. Res., 1992, 53, 257, (use, pharmacol)
• Constantinou, C.E. et al., Urol. Int., 1992, 48, 35; 42, (use, pharmacol)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DHY400