ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxylate

• ChemBase编号: 188605
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H15NO4/c1-2-20-15(19)11-13(17)10-7-3-5-9-6-4-8-16(12(9)10)14(11)18/h3,5,7,17H,2,4,6,8H2,1H3
• InChIKey: XPXAPFWWBARBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxylate

登记号

• PubChem SID: 164244515
• PubChem CID: 54684666

理论计算性质

• Acid pKa: 5.659294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.287196
• LogD (pH = 7.4): -0.19909608
• Log P: 1.5153971
• 摩尔折射率: 73.79 cm^3
• 极化性: 27.871859 Å^3
• 极化表面积: 66.84 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