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

• ChemBase编号: 189116
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C22H20N2O5/c1-2-29-22(28)14-8-10-15(11-9-14)23-20(26)17-19(25)16-7-3-5-13-6-4-12-24(18(13)16)21(17)27/h3,5,7-11,25H,2,4,6,12H2,1H3,(H,23,26)
• InChIKey: XSJYEBXYSXPWTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245026
• PubChem CID: 54682632

理论计算性质

• Acid pKa: 5.6294417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.333311
• LogD (pH = 7.4): 0.8324387
• Log P: 2.5739486
• 摩尔折射率: 109.3235 cm^3
• 极化性: 40.471584 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 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