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

• ChemBase编号: 827272
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12nc(c3n(cnc3)CC(C)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1cncn1CC(C)C
• InChI: InChI=1S/C21H25N5O2/c1-13(2)11-26-12-22-10-17(26)20-24-16-8-14(9-23-21(27)19(16)25-20)15-6-4-5-7-18(15)28-3/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: KIUJWMHKTVMWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-2-[1-(2-methylpropyl)-1H-imidazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(2-methoxyphenyl)-2-[3-(2-methylpropyl)imidazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-isobutyl-1H-imidazol-5-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: 8.833992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9355373
• LogD (pH = 7.4): 2.1790807
• Log P: 2.1988795
• 摩尔折射率: 118.1626 cm^3
• 极化性: 41.179085 Å^3
• 极化表面积: 84.83 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: 2.57
• LOG S: -5.66
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5