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

• ChemBase编号: 727085
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCO)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCCN(C(=O)C(c1ccc(cc1)F)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H22F2N2O2/c1-22(2)18(14-7-9-16(20)10-8-14)19(25)23(11-12-24)13-15-5-3-4-6-17(15)21/h3-10,18,24H,11-13H2,1-2H3
• InChIKey: XQOATUTZYNCYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99800956
• LogD (pH = 7.4): 2.4013762
• Log P: 2.5647666
• 摩尔折射率: 93.3839 cm^3
• 极化性: 35.500813 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7