2-{[(2,5-difluorophenyl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 531182
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: c1(c(ccc(c1)F)F)CNCC(=O)NC(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C18H20F2N2O/c1-12-3-5-14(6-4-12)13(2)22-18(23)11-21-10-15-9-16(19)7-8-17(15)20/h3-9,13,21H,10-11H2,1-2H3,(H,22,23)
• InChIKey: DEPYMOIABDHRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,5-difluorophenyl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{[(2,5-difluorophenyl)methyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-[(2,5-difluorobenzyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.110405
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5810264
• LogD (pH = 7.4): 3.1153646
• Log P: 3.3661847
• 摩尔折射率: 86.6149 cm^3
• 极化性: 32.943436 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.59
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6