4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 188992
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H16N2O4/c18-8-6-16-14(20)11-13(19)10-5-1-3-9-4-2-7-17(12(9)10)15(11)21/h1,3,5,18-19H,2,4,6-8H2,(H,16,20)
• InChIKey: NKNAFQYVRCOFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164244902
• PubChem CID: 54684396

理论计算性质

• Acid pKa: 6.2324557
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.56766874
• LogD (pH = 7.4): -1.6807652
• Log P: -0.49400678
• 摩尔折射率: 77.2835 cm^3
• 极化性: 28.954632 Å^3
• 极化表面积: 89.87 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