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

• ChemBase编号: 728594
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1ccc(c(c1OC)Cl)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H13ClN4O3/c1-23-12-4-3-7(13(17)14(12)24-2)15-18-8-5-10-11(6-9(8)19-15)21-16(22)20-10/h3-6H,1-2H3,(H,18,19)(H2,20,21,22)
• InChIKey: DPEXCEDOLHLNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7450385
• Log P: 2.7451398
• 摩尔折射率: 101.7381 cm^3
• 极化性: 35.290913 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
• Acid pKa: 11.0670185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7436206

Provided by Chembridge

• Log P: 3.1
• LOG S: -5.47
• 极化表面积: 95.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3