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

• ChemBase编号: 711625
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12nc(c3n(cnc3)CCOC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCCn1cncc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H21N5O2/c1-15(2)6-10-12(14(21)17-8-15)19-13(18-10)11-7-16-9-20(11)4-5-22-3/h7,9H,4-6,8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: UHSGHSFMDUMFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.264435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06330129
• LogD (pH = 7.4): 0.25624046
• Log P: 0.3094689
• 摩尔折射率: 93.3018 cm^3
• 极化性: 31.70224 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.15
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4