2-{[(2,5-difluorophenyl)methyl]amino}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 505812
• 分子式: C17H18F2N2O2
• 平均质量: 320.3338264
• 单一同位素质量: 320.13363427
• SMILES: c1(c(ccc(c1)F)F)CNCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CNCc1cc(F)ccc1F
• InChI: InChI=1S/C17H18F2N2O2/c1-23-16-5-3-2-4-12(16)10-21-17(22)11-20-9-13-8-14(18)6-7-15(13)19/h2-8,20H,9-11H2,1H3,(H,21,22)
• InChIKey: LUEFWTMRXWFXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8026285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4930112
• LogD (pH = 7.4): 2.0275347
• Log P: 2.2785172
• 摩尔折射率: 83.6181 cm^3
• 极化性: 31.892002 Å^3
• 极化表面积: 50.36 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: 2.7
• LOG S: -3.84
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7