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

• ChemBase编号: 449031
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cnccc1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-16-7-3-2-6-14(16)13-9-15-17(19(24)21-11-13)23-18(22-15)12-5-4-8-20-10-12/h2-8,10,13H,9,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WNTYFPVQNJHZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.142811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6937542
• LogD (pH = 7.4): 1.7046502
• Log P: 1.7116966
• 摩尔折射率: 104.5325 cm^3
• 极化性: 36.181335 Å^3
• 极化表面积: 79.9 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: 1.58
• LOG S: -4.31
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3