2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-2-(2-fluorophenyl)acetamide

• ChemBase编号: 487370
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(C(=O)NCc2c(nccc2)OCC)N(C)C)c(F)cccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-4-24-18-13(8-7-11-20-18)12-21-17(23)16(22(2)3)14-9-5-6-10-15(14)19/h5-11,16H,4,12H2,1-3H3,(H,21,23)
• InChIKey: HTALAJWFSMPYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-2-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-ethoxypyridin-3-yl)methyl]-2-(2-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(2-ethoxy-3-pyridinyl)methyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6544007
• LogD (pH = 7.4): 2.4355464
• Log P: 2.4644125
• 摩尔折射率: 91.3469 cm^3
• 极化性: 34.983105 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.074531

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7