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

• ChemBase编号: 820534
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c([nH]c(n1)CCCc1ncccc1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-10-3-2-9-17(19)15-13-18-21(22(27)24-14-15)26-20(25-18)11-6-8-16-7-4-5-12-23-16/h2-5,7,9-10,12,15H,6,8,11,13-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: VETGUUZSVQKGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.481905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0300329
• LogD (pH = 7.4): 2.3999963
• Log P: 2.4073842
• 摩尔折射率: 107.3717 cm^3
• 极化性: 40.878258 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.43
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6