4-(hydroxymethyl)-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 193663
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: c12c(nc([nH]c1=O)CO)c1c(o2)cccc1
• Canonical SMILES: OCc1[nH]c(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H8N2O3/c14-5-8-12-9-6-3-1-2-4-7(6)16-10(9)11(15)13-8/h1-4,14H,5H2,(H,12,13,15)
• InChIKey: ZLIJLMXIWHLVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 4-(hydroxymethyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

登记号

• PubChem SID: 164249573
• PubChem CID: 2916586

理论计算性质

• Acid pKa: 8.141952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.034454837
• LogD (pH = 7.4): -0.028091894
• Log P: 0.03531698
• 摩尔折射率: 57.8107 cm^3
• 极化性: 21.849924 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 1
• 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