2-(ethylamino)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase编号: 233700
• 分子式: C14H20ClF3N2O3
• 平均质量: 356.7684096
• 单一同位素质量: 356.11145485
• SMILES: C(c1cc(NC(=O)CNCC)c(cc1)OCCOC)(F)(F)F.Cl
• Canonical SMILES: COCCOc1ccc(cc1NC(=O)CNCC)C(F)(F)F.Cl
• InChI: InChI=1S/C14H19F3N2O3.ClH/c1-3-18-9-13(20)19-11-8-10(14(15,16)17)4-5-12(11)22-7-6-21-2;/h4-5,8,18H,3,6-7,9H2,1-2H3,(H,19,20);1H
• InChIKey: NBURNTDTZDCJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC传统名: 2-(ethylamino)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide hydrochloride
• 别名: 2-(ethylamino)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide hydrochloride

登记号

• MDL号: MFCD08445322
• PubChem SID: 164289610
• PubChem CID: 43810410

理论计算性质

• Acid pKa: 11.875875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0571074
• LogD (pH = 7.4): 0.61517715
• Log P: 1.7494164
• 摩尔折射率: 77.2843 cm^3
• 极化性: 28.498087 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.661

产品相关信息

• 纯度: 95%
• 成盐信息: HCl