9-hydroxy-N-(3-methylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191836
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C19H16N2O3/c1-11-4-2-6-13(10-11)20-18(23)15-17(22)14-7-3-5-12-8-9-21(16(12)14)19(15)24/h2-7,10,22H,8-9H2,1H3,(H,20,23)
• InChIKey: BQTOUUQCYNSAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(3-methylphenyl)-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-(3-methylphenyl)-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: 164247746
• PubChem CID: 54676967

理论计算性质

• Acid pKa: 5.983078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1592703
• LogD (pH = 7.4): 0.8657558
• Log P: 2.2825165
• 摩尔折射率: 92.9898 cm^3
• 极化性: 34.110157 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 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