2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-methoxy-2-methylpropyl)acetamide

• ChemBase编号: 371531
• 分子式: C15H23FN2O2
• 平均质量: 282.3537232
• 单一同位素质量: 282.17435621
• SMILES: c1(C(C(=O)NCC(OC)(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: COC(CNC(=O)C(c1cccc(c1)F)N(C)C)(C)C
• InChI: InChI=1S/C15H23FN2O2/c1-15(2,20-5)10-17-14(19)13(18(3)4)11-7-6-8-12(16)9-11/h6-9,13H,10H2,1-5H3,(H,17,19)
• InChIKey: ACKVWAJTUOMADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39558664
• LogD (pH = 7.4): 1.6936201
• Log P: 1.8141937
• 摩尔折射率: 77.4664 cm^3
• 极化性: 29.98864 Å^3
• 极化表面积: 41.57 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: 1.9
• LOG S: -2.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6