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

• ChemBase编号: 727009
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H17N3O3/c1-20-9-5-6-10(12(8-9)21-2)14-17-11-4-3-7-16-15(19)13(11)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: LFTBKLBRRSEFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.635366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2720275
• LogD (pH = 7.4): 1.251446
• Log P: 1.2729211
• 摩尔折射率: 88.586 cm^3
• 极化性: 30.093285 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: 1.39
• LOG S: -3.66
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3