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

• ChemBase编号: 190791
• 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)cccc3CC2)C(=O)NCCCO
• Canonical SMILES: Oc1c(C(=O)NCCCO)c(=O)n2c3c1cccc3CC2
• InChI: InChI=1S/C15H16N2O4/c18-8-2-6-16-14(20)11-13(19)10-4-1-3-9-5-7-17(12(9)10)15(11)21/h1,3-4,18-19H,2,5-8H2,(H,16,20)
• InChIKey: HBKMDHNNSXHQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(3-hydroxypropyl)-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-hydroxypropyl)-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: 164246701
• PubChem CID: 54682366

理论计算性质

• Acid pKa: 6.23101
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95250916
• LogD (pH = 7.4): -2.0667026
• Log P: -0.87861574
• 摩尔折射率: 77.5479 cm^3
• 极化性: 28.95446 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 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