10-amino-3-(3-hydroxyphenyl)-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 121826
• 分子式: C18H12N2O3
• 平均质量: 304.29948
• 单一同位素质量: 304.08479225
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3c(cc2)N)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)n1c(=O)c2cccc3c2c(c1=O)ccc3N
• InChI: InChI=1S/C18H12N2O3/c19-15-8-7-14-16-12(15)5-2-6-13(16)17(22)20(18(14)23)10-3-1-4-11(21)9-10/h1-9,21H,19H2
• InChIKey: AMXKRNUGTBUCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-amino-3-(3-hydroxyphenyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 10-amino-3-(3-hydroxyphenyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 6-amino-2-(3-hydroxyphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

登记号

• PubChem SID: 162216179
• PubChem CID: 4914693

理论计算性质

• Acid pKa: 9.054041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.431743
• LogD (pH = 7.4): 2.4225736
• Log P: 2.432043
• 摩尔折射率: 87.1206 cm^3
• 极化性: 33.343044 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true