ethyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

• ChemBase编号: 190707
• 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)cccc3CC2)C(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C21H18N2O5/c1-2-28-21(27)13-6-8-14(9-7-13)22-19(25)16-18(24)15-5-3-4-12-10-11-23(17(12)15)20(16)26/h3-9,24H,2,10-11H2,1H3,(H,22,25)
• InChIKey: YSZBLRKPKLAGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate
• IUPAC传统名: ethyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

登记号

• PubChem SID: 164246617
• PubChem CID: 54682362

理论计算性质

• Acid pKa: 5.5681815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.861653
• LogD (pH = 7.4): 0.3328155
• Log P: 2.12938
• 摩尔折射率: 104.7225 cm^3
• 极化性: 38.635925 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