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

• ChemBase编号: 191211
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C13H12N2O3/c1-14-12(17)9-11(16)8-4-2-3-7-5-6-15(10(7)8)13(9)18/h2-4,16H,5-6H2,1H3,(H,14,17)
• InChIKey: VBHDECYADVHORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-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-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: 164247121
• PubChem CID: 54676951

理论计算性质

• Acid pKa: 6.188683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32925847
• LogD (pH = 7.4): -1.4753647
• Log P: -0.24847344
• 摩尔折射率: 66.3902 cm^3
• 极化性: 24.633724 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 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