2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 354559
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(C(=O)NCc2c(CN(C)C)cccc2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(Cc1ccccc1CNC(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C20H26FN3O/c1-23(2)14-16-10-6-5-9-15(16)13-22-20(25)19(24(3)4)17-11-7-8-12-18(17)21/h5-12,19H,13-14H2,1-4H3,(H,22,25)
• InChIKey: XIITXYYSJKSNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(2-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[(dimethylamino)methyl]benzyl}-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.421518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91008615
• LogD (pH = 7.4): 1.6084158
• Log P: 2.8298874
• 摩尔折射率: 100.5212 cm^3
• 极化性: 38.55437 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: 3.0
• LOG S: -4.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7