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

• ChemBase编号: 192387
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: c12c(c3c(o1)ccc(c3)OC)nc[nH]c2=O
• Canonical SMILES: COc1ccc2c(c1)c1nc[nH]c(=O)c1o2
• InChI: InChI=1S/C11H8N2O3/c1-15-6-2-3-8-7(4-6)9-10(16-8)11(14)13-5-12-9/h2-5H,1H3,(H,12,13,14)
• InChIKey: FZGFWKPUEPWBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methoxy-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: 12-methoxy-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: 164248297
• PubChem CID: 612264

理论计算性质

• Acid pKa: 8.926089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6460465
• LogD (pH = 7.4): 0.63494533
• Log P: 0.64619505
• 摩尔折射率: 58.0812 cm^3
• 极化性: 21.904068 Å^3
• 极化表面积: 63.83 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