2-(dimethylamino)-2-(2-fluorophenyl)-N-[(4-hydroxyphenyl)methyl]acetamide

• ChemBase编号: 755222
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(C(=O)NCc2ccc(cc2)O)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccc(cc1)O)C
• InChI: InChI=1S/C17H19FN2O2/c1-20(2)16(14-5-3-4-6-15(14)18)17(22)19-11-12-7-9-13(21)10-8-12/h3-10,16,21H,11H2,1-2H3,(H,19,22)
• InChIKey: IPZNBJXCLVFASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(4-hydroxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(4-hydroxyphenyl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(4-hydroxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.489311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7754887
• LogD (pH = 7.4): 2.5525749
• Log P: 2.5849254
• 摩尔折射率: 83.9594 cm^3
• 极化性: 32.115826 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5