11-(4-hydroxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 510774
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc(c(cc1)O)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C15H12N4O2/c1-7-4-8(2-3-13(7)20)14-16-9-5-11-12(6-10(9)17-14)19-15(21)18-11/h2-6,20H,1H3,(H,16,17)(H2,18,19,21)
• InChIKey: SDZWIAWVXUMEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-hydroxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-(4-hydroxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(4-hydroxy-3-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.977191
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.663429
• LogD (pH = 7.4): 2.6651213
• Log P: 2.6662939
• 摩尔折射率: 91.029 cm^3
• 极化性: 30.704538 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.08
• LOG S: -4.41
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 1