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

• ChemBase编号: 595742
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H14N4O4/c1-23-12-3-7(4-13(24-2)14(12)21)15-17-8-5-10-11(6-9(8)18-15)20-16(22)19-10/h3-6,21H,1-2H3,(H,17,18)(H2,19,20,22)
• InChIKey: PQKKYPRXIJVEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-hydroxy-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-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-3,5-dimethoxyphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.0595665
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.835153
• LogD (pH = 7.4): 1.8281693
• Log P: 1.8375299
• 摩尔折射率: 98.9142 cm^3
• 极化性: 33.988075 Å^3
• 极化表面积: 108.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.25
• LOG S: -4.62
• 极化表面积: 116.02 Å^2
• 可自由旋转的化学键: 3