2-(diethylamino)ethyl 2,2-diphenylpropanoate

• ChemBase编号: 179877
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: C(C(=O)OCCN(CC)CC)(c1ccccc1)(c1ccccc1)C
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)C)CC
• InChI: InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
• InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)ethyl 2,2-diphenylpropanoate
• IUPAC传统名: 2-(diethylamino)ethyl 2,2-diphenylpropanoate
• 别名: Aprofene

登记号

• CAS号: 3563-01-7
• PubChem SID: 164235787
• PubChem CID: 71128

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5415645
• LogD (pH = 7.4): 3.1531374
• Log P: 4.721953
• 摩尔折射率: 98.701 cm^3
• 极化性: 38.81951 Å^3
• 极化表面积: 29.54 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: Nicotinic and selective muscarinic M 1 -receptor antagonist; Parasympatholytic; Spasmolytic

产品相关信息

• 应用领域: Spasmolytic, anticholinergic agent; Used in combination therapies as a prophylactic against organophosphate poisoning

参考文献

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