3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea

• ChemBase编号: 52985
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(ccc(cc1)NC(=O)NC1CCCCC1)OCC(CNC(C)(C)C)O
• Canonical SMILES: OC(CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
• InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea; 1-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-cyclohexylurea
• IUPAC传统名: talinolol; 1-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3-cyclohexylurea
• 别名: 1-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylurea; N-Cyclohexyl-N'-[4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]urea; (+/-)-Talinolol; 1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropane; 1-[4-(Cyclohexylureido)phenoxy]-3-(tert-butylamino)-2-propanol; Cordanum; rac-Talinolol

登记号

• CAS号: 57460-41-0
• MDL号: MFCD00864592
• PubChem SID: 162057748
• PubChem CID: 68770

理论计算性质

• Acid pKa: 13.829828
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.40035206
• LogD (pH = 7.4): 0.4935318
• Log P: 2.8019073
• 摩尔折射率: 104.4643 cm^3
• 极化性: 40.533943 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Pink Solid
• 熔点: 160-162°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - T005000

Selective β1-adrenergic blocker structurally related to Practolol. Antihypertensive; antiarrhythmic.

参考文献

• Assmann, I., et al.: Curr. Med. Res. Opin., 13, 325 (1995)
• Trausch, B., et al.: Biopharm. Drug Dispos., 16, 403 (1995)