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

• ChemBase编号: 770101
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H17N3O3/c1-20-11-6-5-9(8-12(11)21-2)14-17-10-4-3-7-16-15(19)13(10)18-14/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OGZJBTGWQFVAJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.907477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2716476
• LogD (pH = 7.4): 1.2612646
• Log P: 1.2729211
• 摩尔折射率: 88.586 cm^3
• 极化性: 30.09113 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: 1.6
• LOG S: -3.21
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3