2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 700388
• 分子式: C17H28FN3O
• 平均质量: 309.4221232
• 单一同位素质量: 309.22164075
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC(CN(C)C)(C)C)C
• InChI: InChI=1S/C17H28FN3O/c1-17(2,12-20(3)4)11-19-16(22)15(21(5)6)13-7-9-14(18)10-8-13/h7-10,15H,11-12H2,1-6H3,(H,19,22)
• InChIKey: SSSBBOSLMZIOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.047786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6399932
• LogD (pH = 7.4): 0.1511792
• Log P: 2.214297
• 摩尔折射率: 89.0097 cm^3
• 极化性: 34.49052 Å^3
• 极化表面积: 35.58 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: 2.12
• LOG S: -3.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7