2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 279934
• 分子式: C13H16BrNO5
• 平均质量: 346.17384
• 单一同位素质量: 345.02118462
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)COc1c(Br)cc(cc1OC)C=O
• InChI: InChI=1S/C13H16BrNO5/c1-18-4-3-15-12(17)8-20-13-10(14)5-9(7-16)6-11(13)19-2/h5-7H,3-4,8H2,1-2H3,(H,15,17)
• InChIKey: BGLJLMNIKPYWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
• 别名: 2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide

登记号

• MDL号: MFCD08445092
• PubChem SID: 164335844
• PubChem CID: 16228511

理论计算性质

• Acid pKa: 13.704242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9868995
• LogD (pH = 7.4): 0.9868993
• Log P: 0.9868995
• 摩尔折射率: 77.0382 cm^3
• 极化性: 29.532576 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.296

产品相关信息

• 纯度: 95%