2-(dimethylamino)-N-ethyl-2-(3-fluorophenyl)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 523470
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)C(c1cccc(c1)F)N(C)C)CC
• InChI: InChI=1S/C14H21FN2O2/c1-4-17(8-9-18)14(19)13(16(2)3)11-6-5-7-12(15)10-11/h5-7,10,13,18H,4,8-9H2,1-3H3
• InChIKey: ZXMIGJOVCYJQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-2-(3-fluorophenyl)-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-2-(3-fluorophenyl)-N-(2-hydroxyethyl)acetamide
• 别名: 2-(dimethylamino)-N-ethyl-2-(3-fluorophenyl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.574178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41036806
• LogD (pH = 7.4): 0.9216175
• Log P: 1.0543996
• 摩尔折射率: 73.3035 cm^3
• 极化性: 28.082037 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.49
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6