9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191258
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCCc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-18-15-8-4-7-14-10-12-22(17(14)15)20(25)16(18)19(24)21-11-9-13-5-2-1-3-6-13/h1-8,23H,9-12H2,(H,21,24)
• InChIKey: SNJUCAVBVLXDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: 9-hydroxy-11-oxo-N-(2-phenylethyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164247168
• PubChem CID: 54682383

理论计算性质

• Acid pKa: 6.338246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7058958
• LogD (pH = 7.4): 0.67412674
• Log P: 1.7646608
• 摩尔折射率: 95.7578 cm^3
• 极化性: 36.038364 Å^3
• 极化表面积: 69.64 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