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

• ChemBase编号: 190815
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)Nc1ccccc1
• InChI: InChI=1S/C18H14N2O3/c21-16-13-8-4-5-11-9-10-20(15(11)13)18(23)14(16)17(22)19-12-6-2-1-3-7-12/h1-8,21H,9-10H2,(H,19,22)
• InChIKey: QGRHKOUWUUNPBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246725
• PubChem CID: 54676960

理论计算性质

• Acid pKa: 5.91275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6273954
• LogD (pH = 7.4): 0.28724092
• Log P: 1.7690951
• 摩尔折射率: 87.9486 cm^3
• 极化性: 32.347027 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