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

• ChemBase编号: 190889
• 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)NCc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccccc1
• InChI: InChI=1S/C19H16N2O3/c22-17-14-8-4-7-13-9-10-21(16(13)14)19(24)15(17)18(23)20-11-12-5-2-1-3-6-12/h1-8,22H,9-11H2,(H,20,23)
• InChIKey: XHGCCEYFFPZNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: N-benzyl-9-hydroxy-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: 164246799
• PubChem CID: 54682372

理论计算性质

• Acid pKa: 6.313175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4139831
• LogD (pH = 7.4): 0.36277843
• Log P: 1.4759997
• 摩尔折射率: 91.0028 cm^3
• 极化性: 34.195873 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