ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

• ChemBase编号: 174991
• 分子式: C16H18O3
• 平均质量: 258.31232
• 单一同位素质量: 258.12559444
• SMILES: c1cc(cc2c1cc(cc2)[C@@H](C(=O)OCC)C)OC
• Canonical SMILES: CCOC(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C16H18O3/c1-4-19-16(17)11(2)12-5-6-14-10-15(18-3)8-7-13(14)9-12/h5-11H,4H2,1-3H3/t11-/m0/s1
• InChIKey: URNAYRDBUUZOIU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• IUPAC传统名: ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• 别名: (αS)-6-Methoxy-α-methyl-2-naphthaleneacetic Acid Ethyl Ester; (S)-6-Methoxy-α-methyl-2-naphthaleneacetic Acid Ethyl Ester; (+)-(S)-Naproxen Ethyl Ester; (+)-Naproxen Ethyl Ester; Naproxen Ethyl Ester; (S)-Naproxen Ethyl Ester

登记号

• CAS号: 31220-35-6
• PubChem SID: 164230901
• PubChem CID: 711615

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.488488
• LogD (pH = 7.4): 3.488488
• Log P: 3.488488
• 摩尔折射率: 74.3712 cm^3
• 极化性: 30.338814 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N377545

Naproxen (N377520) ethyl derivative. Naproxen impurity.

参考文献

• Haddock, R., et al.: Xenobiotica, 14, 327 (1984)
• Jeremy, J., et al.: Drugs, 40, 53 (1984)
• Wadhwa, L., et al.: Int. J. Pharm., 118, 31 (1984)