2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide

• ChemBase编号: 82104
• 分子式: C11H22BrNO
• 平均质量: 264.20248
• 单一同位素质量: 263.08847633
• SMILES: N(C(=O)C(C(C)(C)C)Br)CC(C)(C)C
• Canonical SMILES: O=C(C(C(C)(C)C)Br)NCC(C)(C)C
• InChI: InChI=1S/C11H22BrNO/c1-10(2,3)7-13-9(14)8(12)11(4,5)6/h8H,7H2,1-6H3,(H,13,14)
• InChIKey: QBTLERYPTUZMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide
• IUPAC传统名: 2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide
• 别名: N1-neopentyl-2-bromo-3,3-dimethylbutanamide

登记号

• MDL号: MFCD00830735
• PubChem SID: 162069223
• PubChem CID: 2778097

理论计算性质

• Acid pKa: 13.738214
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.372791
• LogD (pH = 7.4): 3.372791
• Log P: 3.372791
• 摩尔折射率: 63.1292 cm^3
• 极化性: 24.873606 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true