8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase编号: 185298
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: C12=C(Nc3c(NC1c1ccc(cc1)O)cccc3)CNC2=O
• Canonical SMILES: Oc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C17H15N3O2/c21-11-7-5-10(6-8-11)16-15-14(9-18-17(15)22)19-12-3-1-2-4-13(12)20-16/h1-8,16,19-21H,9H2,(H,18,22)
• InChIKey: JBFLPFKPYMHUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC传统名: 8-(4-hydroxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

登记号

• PubChem SID: 164241208
• PubChem CID: 2882931

理论计算性质

• Acid pKa: 9.480548
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9238847
• LogD (pH = 7.4): 0.9208085
• Log P: 0.924386
• 摩尔折射率: 87.408 cm^3
• 极化性: 31.515821 Å^3
• 极化表面积: 73.39 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