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

• ChemBase编号: 706069
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)CC(CNC2=O)(C)C)OC
• InChI: InChI=1S/C17H21N3O3/c1-17(2)8-10-14(16(21)18-9-17)20-15(19-10)13-11(22-3)6-5-7-12(13)23-4/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: BIGLDAVXLNAFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.192533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0148344
• LogD (pH = 7.4): 1.959467
• Log P: 2.0158947
• 摩尔折射率: 97.4557 cm^3
• 极化性: 33.775604 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: 1.87
• LOG S: -4.6
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3