N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 643665
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCc1c(F)ccc(c1F)C)N(C)C
• InChI: InChI=1S/C18H19F3N2O/c1-11-4-9-15(20)14(16(11)21)10-22-18(24)17(23(2)3)12-5-7-13(19)8-6-12/h4-9,17H,10H2,1-3H3,(H,22,24)
• InChIKey: GWUNGSLHTPPZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.334687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1644423
• LogD (pH = 7.4): 3.5376773
• Log P: 3.687316
• 摩尔折射率: 87.4525 cm^3
• 极化性: 32.668385 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.79
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5