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

• ChemBase编号: 530267
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccccc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1[nH]c2c(n1)C(=O)NCC(C2)c1ccccc1)OC
• InChI: InChI=1S/C21H21N3O3/c1-26-16-9-6-10-17(27-2)18(16)20-23-15-11-14(13-7-4-3-5-8-13)12-22-21(25)19(15)24-20/h3-10,14H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FZJIHTLDJROYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.747734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7702086
• LogD (pH = 7.4): 2.7549899
• Log P: 2.7716978
• 摩尔折射率: 113.1526 cm^3
• 极化性: 39.601917 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4