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

• ChemBase编号: 191096
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H18N2O4/c1-26-15-8-3-2-5-13(15)11-21-19(24)16-18(23)14-7-4-6-12-9-10-22(17(12)14)20(16)25/h2-8,23H,9-11H2,1H3,(H,21,24)
• InChIKey: XHWKVAZCYMSECT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247006
• PubChem CID: 54682377

理论计算性质

• Acid pKa: 6.1906633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2378796
• LogD (pH = 7.4): 0.09325707
• Log P: 1.3183284
• 摩尔折射率: 97.466 cm^3
• 极化性: 36.722576 Å^3
• 极化表面积: 78.87 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