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

• ChemBase编号: 842096
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12nc(c3cc(no3)CC(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(Cc1noc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-9(2)5-10-6-12(22-20-10)14-18-11-7-16(3,4)8-17-15(21)13(11)19-14/h6,9H,5,7-8H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: GDZNNKWNDVWBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-isobutylisoxazol-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: 6.970475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.166588
• LogD (pH = 7.4): 1.7360868
• Log P: 2.1792777
• 摩尔折射率: 94.2168 cm^3
• 极化性: 32.031162 Å^3
• 极化表面积: 83.81 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: 3.02
• LOG S: -3.99
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3