2-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-(4-methylphenyl)acetamide

• ChemBase编号: 599497
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c12c([nH]c(n1)CC(=O)Nc1ccc(cc1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C23H24N4O3/c1-14-7-9-16(10-8-14)25-21(28)12-20-26-18-11-15(13-24-23(29)22(18)27-20)17-5-3-4-6-19(17)30-2/h3-10,15H,11-13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)
• InChIKey: AFWGCLKAUQSSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-(4-methylphenyl)acetamide
• IUPAC传统名: 2-[7-(2-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N-(4-methylphenyl)acetamide
• 别名: 2-[7-(2-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl]-N-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.563451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8620274
• LogD (pH = 7.4): 2.8649397
• Log P: 2.8676152
• 摩尔折射率: 115.6911 cm^3
• 极化性: 43.05602 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 1.9
• LOG S: -3.77
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5