1-{2-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 493391
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c([nH]c(n1)CCn1c(=O)cccc1C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H24N4O3/c1-14-6-5-9-20(27)26(14)11-10-19-24-17-12-15(13-23-22(28)21(17)25-19)16-7-3-4-8-18(16)29-2/h3-9,15H,10-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: FALKGKKHPYXIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[7-(2-methoxyphenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]ethyl}-6-methylpyridin-2-one
• 别名: 7-(2-methoxyphenyl)-2-[2-(6-methyl-2-oxopyridin-1(2H)-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.740648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4003553
• LogD (pH = 7.4): 1.4067768
• Log P: 1.4086161
• 摩尔折射率: 112.9299 cm^3
• 极化性: 41.552017 Å^3
• 极化表面积: 87.32 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: 0.98
• LOG S: -2.9
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5