2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propylacetamide

• ChemBase编号: 667430
• 分子式: C15H23FN2O2
• 平均质量: 282.3537232
• 单一同位素质量: 282.17435621
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)C(c1ccc(cc1)F)N(C)C)CCO
• InChI: InChI=1S/C15H23FN2O2/c1-4-9-18(10-11-19)15(20)14(17(2)3)12-5-7-13(16)8-6-12/h5-8,14,19H,4,9-11H2,1-3H3
• InChIKey: SNSLYJPISTUODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propylacetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.5741625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.009692436
• LogD (pH = 7.4): 1.4133774
• Log P: 1.5769219
• 摩尔折射率: 77.8275 cm^3
• 极化性: 29.917631 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: 2.09
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7