11-(2,4-dimethoxy-3-methylphenyl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 728996
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O3/c1-8-14(23-2)5-4-9(15(8)24-3)16-18-10-6-12-13(7-11(10)19-16)21-17(22)20-12/h4-7H,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: UUHVKSHIMQSKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.059913
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6531036
• LogD (pH = 7.4): 2.6544151
• Log P: 2.6545167
• 摩尔折射率: 101.9745 cm^3
• 极化性: 35.14022 Å^3
• 极化表面积: 88.27 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: 4
• 质子供体: 3
• Log P: 3.13
• LOG S: -5.35
• 极化表面积: 95.79 Å^2
• 可自由旋转的化学键: 3