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

• ChemBase编号: 188761
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H18N2O5/c1-28-21(27)13-8-2-3-10-15(13)22-19(25)16-18(24)14-9-4-6-12-7-5-11-23(17(12)14)20(16)26/h2-4,6,8-10,24H,5,7,11H2,1H3,(H,22,25)
• InChIKey: JFUJSAYQAKAURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{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: methyl 2-{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: 164244671
• PubChem CID: 54683755

理论计算性质

• Acid pKa: 5.7257905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6648762
• LogD (pH = 7.4): 1.2131757
• Log P: 2.8671405
• 摩尔折射率: 104.5749 cm^3
• 极化性: 38.638046 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 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