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

• ChemBase编号: 190801
• 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)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H18N2O3/c1-12(13-6-3-2-4-7-13)21-19(24)16-18(23)15-9-5-8-14-10-11-22(17(14)15)20(16)25/h2-9,12,23H,10-11H2,1H3,(H,21,24)
• InChIKey: UVILXWZMEDEBBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246711
• PubChem CID: 54682367

理论计算性质

• Acid pKa: 6.3541946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.835796
• LogD (pH = 7.4): 0.81643224
• Log P: 1.8925747
• 摩尔折射率: 95.4216 cm^3
• 极化性: 36.035904 Å^3
• 极化表面积: 69.64 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