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

• ChemBase编号: 823017
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c12c([nH]c(n1)COc1c(F)cccc1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)COc1ccccc1F
• InChI: InChI=1S/C21H20FN3O3/c1-27-17-8-4-2-6-14(17)13-10-16-20(21(26)23-11-13)25-19(24-16)12-28-18-9-5-3-7-15(18)22/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DAIUJIZMGPUHIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6851275
• LogD (pH = 7.4): 2.6800685
• Log P: 2.687269
• 摩尔折射率: 102.207 cm^3
• 极化性: 38.61631 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.22
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5