2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 434007
• 分子式: C16H25FN2O2
• 平均质量: 296.3803032
• 单一同位素质量: 296.19000627
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC(COCC)(C)C
• Canonical SMILES: CCOCC(NC(=O)C(c1cccc(c1)F)N(C)C)(C)C
• InChI: InChI=1S/C16H25FN2O2/c1-6-21-11-16(2,3)18-15(20)14(19(4)5)12-8-7-9-13(17)10-12/h7-10,14H,6,11H2,1-5H3,(H,18,20)
• InChIKey: DMULEWDVVDCTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-ethoxy-2-methylpropan-2-yl)-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-ethoxy-1,1-dimethylethyl)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.183703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75314075
• LogD (pH = 7.4): 2.0506155
• Log P: 2.1710017
• 摩尔折射率: 82.215 cm^3
• 极化性: 31.825655 Å^3
• 极化表面积: 41.57 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: 2.43
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7