3-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 573676
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(c1cc(CNC(=O)C(c2ccc(cc2)F)N(C)C)ccc1)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H24FN3O2/c1-23(2)18(15-8-10-17(21)11-9-15)19(25)22-13-14-6-5-7-16(12-14)20(26)24(3)4/h5-12,18H,13H2,1-4H3,(H,22,25)
• InChIKey: DVJYYXQHMSEPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6636073
• LogD (pH = 7.4): 2.0368958
• Log P: 2.1864831
• 摩尔折射率: 100.8503 cm^3
• 极化性: 38.028862 Å^3
• 极化表面积: 52.65 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: 1.29
• LOG S: -2.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6