2-(2,6-dimethoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 632094
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)CCCNC2=O)OC
• InChI: InChI=1S/C15H17N3O3/c1-20-10-6-3-7-11(21-2)12(10)14-17-9-5-4-8-16-15(19)13(9)18-14/h3,6-7H,4-5,8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: KDXDGSFZXPRGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.204353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2718782
• LogD (pH = 7.4): 1.2178895
• Log P: 1.2729211
• 摩尔折射率: 88.586 cm^3
• 极化性: 30.099815 Å^3
• 极化表面积: 76.24 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: 0.83
• LOG S: -3.66
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3