6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 833637
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(nc3n1CCCC3)C(c1cc(c(c(c1)OC)O)OC)CC(=O)N2
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C18H21N3O4/c1-24-12-7-10(8-13(25-2)17(12)23)11-9-15(22)20-18-16(11)19-14-5-3-4-6-21(14)18/h7-8,11,23H,3-6,9H2,1-2H3,(H,20,22)
• InChIKey: PXIUQTGBFGDNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.329252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0012289
• LogD (pH = 7.4): 1.4226484
• Log P: 1.4375507
• 摩尔折射率: 92.3807 cm^3
• 极化性: 34.897243 Å^3
• 极化表面积: 85.61 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: 2
• Log P: 0.47
• LOG S: -2.1
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3