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

• ChemBase编号: 536964
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c12nc(c3noc(c3)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Cc1onc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C13H16N4O2/c1-7-4-8(17-19-7)11-15-9-5-13(2,3)6-14-12(18)10(9)16-11/h4H,5-6H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: IHXNGCSGJSWYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3286977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2755356
• LogD (pH = 7.4): 1.0016278
• Log P: 1.2811943
• 摩尔折射率: 80.749 cm^3
• 极化性: 26.525229 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.01
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 1