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

• ChemBase编号: 751233
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N4O2/c1-8-5-15(23-3)9(2)4-10(8)16-18-11-6-13-14(7-12(11)19-16)21-17(22)20-13/h4-7H,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: XCQQUEOWNQCJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.360445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3227248
• LogD (pH = 7.4): 3.3255308
• Log P: 3.3256092
• 摩尔折射率: 100.5525 cm^3
• 极化性: 34.38596 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.82
• LOG S: -5.83
• 极化表面积: 86.56 Å^2
• 可自由旋转的化学键: 2