4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide

• ChemBase编号: 388540
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: c1(C(C(=O)NCCCC(=O)N(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCC(=O)N(C)C)C
• InChI: InChI=1S/C16H24FN3O2/c1-19(2)14(21)9-6-10-18-16(22)15(20(3)4)12-7-5-8-13(17)11-12/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,18,22)
• InChIKey: JYIBUMRVWCUADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]-N,N-dimethylbutanamide
• 别名: 4-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}-N,N-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.820547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6105936
• LogD (pH = 7.4): 0.6874943
• Log P: 0.8080843
• 摩尔折射率: 84.5205 cm^3
• 极化性: 32.35885 Å^3
• 极化表面积: 52.65 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: 0.61
• LOG S: -1.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7