N-{2-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]ethyl}-2-methylpropanamide

• ChemBase编号: 671617
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: c1(C(C(=O)NCCNC(=O)C(C)C)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCNC(=O)C(C)C)C
• InChI: InChI=1S/C16H24FN3O2/c1-11(2)15(21)18-9-10-19-16(22)14(20(3)4)12-7-5-6-8-13(12)17/h5-8,11,14H,9-10H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: BFZSYFJRXZHIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]ethyl}-2-methylpropanamide
• 别名: N-(2-{[(dimethylamino)(2-fluorophenyl)acetyl]amino}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.340452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6196176
• LogD (pH = 7.4): 1.4005178
• Log P: 1.4294025
• 摩尔折射率: 83.9609 cm^3
• 极化性: 32.358673 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.97
• LOG S: -2.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7