2-[6-methoxy-1-methyl-3-(propan-2-yl)naphthalen-2-yl]propanoic acid

• ChemBase编号: 171935
• 分子式: C18H22O3
• 平均质量: 286.36548
• 单一同位素质量: 286.15689456
• SMILES: c1cc(cc2c1c(c(c(c2)C(C)C)C(C)C(=O)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(c2C)C(C(=O)O)C)C(C)C
• InChI: InChI=1S/C18H22O3/c1-10(2)16-9-13-8-14(21-5)6-7-15(13)11(3)17(16)12(4)18(19)20/h6-10,12H,1-5H3,(H,19,20)
• InChIKey: HQVXLTFGFKANHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-methoxy-1-methyl-3-(propan-2-yl)naphthalen-2-yl]propanoic acid
• IUPAC传统名: 2-(3-isopropyl-6-methoxy-1-methylnaphthalen-2-yl)propanoic acid
• 别名: 3-Isopropyl-1-methyl Naproxen; Isopropyl Methyl-6-methoxy-α-methyl-2-naphthaleneacetic Acid

登记号

• PubChem SID: 164227845
• PubChem CID: 71749620

理论计算性质

• Acid pKa: 4.462021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6695614
• LogD (pH = 7.4): 1.9047815
• Log P: 4.7442164
• 摩尔折射率: 84.0855 cm^3
• 极化性: 33.606102 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I872665

3-Isopropyl-1-methyl Naproxen is an impurity of Naproxen (N377526). Naproxen impurity C.