2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(2H9)butylamino]benzoate

• ChemBase编号: 161267
• 分子式: C30H53NO11
• 平均质量: 603.74192
• 单一同位素质量: 603.36186152
• SMILES: c1c(ccc(c1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NCCCC
• Canonical SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(cc1)NCCCC
• InChI: InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
• InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(^2H₉)butylamino]benzoate
• IUPAC传统名: 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(^2H₉)butylamino]benzoate
• 别名: 4-(Butylamino-d9)benzoic Acid 3,6,9,12,15,18,21,24,27-Nonaoxaoctacos-1-yl Ester; Benzononantin-d9; Benzononatine-d9; Exangit-d9; KM 65-d9; Tesalon-d9; Tessalin-d9; Tessalon-d9; Tessalon-Ciba-d9; Ventussin-d9; Benzonatate-d9

登记号

• PubChem SID: 162255402
• PubChem CID: 46780662

理论计算性质

• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 2.3465576
• LogD (pH = 7.4): 2.350569
• Log P: 2.3506203
• 摩尔折射率: 161.5422 cm^3
• 极化性: 62.730766 Å^3
• 极化表面积: 121.4 Å^2
• 可自由旋转的化学键: 33
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B204502

Antitussive.

参考文献

• Scholtissek, C., et al.: Antiviral Res., 38, 213 (1998)
• McGovern, S., et al.: J. Med. Chem., 45, 1712 (1998)
• Regenthal, R., et al.: Hum. Exp. Toxicol., 21, 343 (1998)