4-(diethylamino)but-2-yn-1-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 166155
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C(C(=O)OCC#CCN(CC)CC)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: CCN(CC#CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC
• InChI: InChI=1S/C22H25NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,25H,3-4,17-18H2,1-2H3
• InChIKey: YGGLNZUXAWIXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethylamino)but-2-yn-1-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: 4-(diethylamino)but-2-yn-1-yl 2-hydroxy-2,2-diphenylacetate
• 别名: 4-(Diethylamino)-2-butyn-1-ol Benzilate (Ester); Benzilic Acid 4-(Diethylamino)-2-butynyl Ester; α-Descyclohexyl-α-phenyl Oxybutynin

登记号

• CAS号: 14943-53-4
• PubChem SID: 162260288
• PubChem CID: 4918064

理论计算性质

• Acid pKa: 11.048488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8413489
• LogD (pH = 7.4): 2.5267272
• Log P: 3.9095457
• 摩尔折射率: 104.3309 cm^3
• 极化性: 40.146446 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 78-79°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D288840

Oxybutynin impurity; 4-(dialkylamino)-2-butynyl benzilates as parasympatholytic substances.

参考文献

• Dahlbom, R., et al.: Acta Chem. Scand., 17, 2354 (1963)