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

• ChemBase编号: 653861
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12nc(c3nc4c([nH]3)cccc4)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-17-9-5-2-6-13(17)12-10-16-18(21(27)22-11-12)26-20(25-16)19-23-14-7-3-4-8-15(14)24-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: BKKWUGHOFGXNIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.068154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.582949
• LogD (pH = 7.4): 2.5198555
• Log P: 2.593172
• 摩尔折射率: 125.5653 cm^3
• 极化性: 40.722233 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 2.77
• LOG S: -4.96
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3