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

• ChemBase编号: 193797
• 分子式: C16H10N2O3
• 平均质量: 278.2622
• 单一同位素质量: 278.06914219
• SMILES: c12c(nc([nH]c1=O)c1c(O)cccc1)c1c(o2)cccc1
• Canonical SMILES: Oc1ccccc1c1[nH]c(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C16H10N2O3/c19-11-7-3-1-5-9(11)15-17-13-10-6-2-4-8-12(10)21-14(13)16(20)18-15/h1-8,19H,(H,17,18,20)
• InChIKey: LVTOZUBCPIGZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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: 164249707
• PubChem CID: 5763746

理论计算性质

• Acid pKa: 8.678618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4028785
• LogD (pH = 7.4): 2.3810556
• Log P: 2.4031742
• 摩尔折射率: 78.7599 cm^3
• 极化性: 29.557085 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: Rare Derivatives of Natural Compounds