3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121478
• 分子式: C16H15NO5
• 平均质量: 301.294
• 单一同位素质量: 301.09502259
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-21-10-5-3-2-4-9(10)17-8-16-7-6-11(22-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
• InChIKey: ROLKPLJIYRQHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (6R,7S,7aR)-2-(2-methoxyphenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162215831
• PubChem CID: 2772090

理论计算性质

• Acid pKa: 3.8376043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0100689
• LogD (pH = 7.4): -2.5888925
• Log P: 0.6558162
• 摩尔折射率: 76.1923 cm^3
• 极化性: 29.471807 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds