1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1H-indole-7-carboxamide

• ChemBase编号: 167476
• 分子式: C25H30F3N3O4
• 平均质量: 493.5186096
• 单一同位素质量: 493.21884112
• SMILES: c1cc(c(cc1)OCCN[C@@H](Cc1cc(c2c(c1)ccn2CCCO)C(=O)N)C)OCC(F)(F)F
• Canonical SMILES: OCCCn1ccc2c1c(cc(c2)C[C@H](NCCOc1ccccc1OCC(F)(F)F)C)C(=O)N
• InChI: InChI=1S/C25H30F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-7,10,14-15,17,30,32H,4,8-9,11-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
• InChIKey: VICSLOHTZDWOFF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1H-indole-7-carboxamide
• IUPAC传统名: 1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]indole-7-carboxamide
• 别名: 1-(3-Hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]-1H-indole-7-carboxamide; Dihydro Silodosin

登记号

• CAS号: 175870-21-0
• PubChem SID: 162261609
• PubChem CID: 9891871

理论计算性质

• Acid pKa: 14.6763
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.042653494
• LogD (pH = 7.4): 1.1064698
• Log P: 3.2212415
• 摩尔折射率: 127.1646 cm^3
• 极化性: 48.8872 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D446450

Dihydro Silodosin is an impurity of Silodosin (S465000).

参考文献

• Moriyama., et al.: Eur. J. Pharmacol., 331, 39 (1997)
• Zhu, J., et al.: Br. J. Pharmacol., 131, 546 (1997)