2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 260119
• 分子式: C13H17NO2
• 平均质量: 219.27958
• 单一同位素质量: 219.12592879
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CO)C
• Canonical SMILES: OCC(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C13H17NO2/c1-14(13(16)9-15)12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,12,15H,4,6,8-9H2,1H3
• InChIKey: HHQQXWYWKFESLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

登记号

• MDL号: MFCD08442372
• PubChem SID: 164316029
• PubChem CID: 16769204

理论计算性质

• Acid pKa: 13.631312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3130817
• LogD (pH = 7.4): 1.3130815
• Log P: 1.3130817
• 摩尔折射率: 62.7559 cm^3
• 极化性: 24.234604 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.897

产品相关信息

• 纯度: 95%