2-(2-ethoxypyridin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 587900
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H20N4O2/c1-4-22-15-10(6-5-7-17-15)13-19-11-8-16(2,3)9-18-14(21)12(11)20-13/h5-7H,4,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: CESCVIHTDCEBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-ethoxypyridin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-ethoxypyridin-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.241035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9059713
• LogD (pH = 7.4): 1.8562583
• Log P: 1.9071591
• 摩尔折射率: 93.8977 cm^3
• 极化性: 32.205185 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.33
• LOG S: -3.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3