2-{[1-(3,5-difluorophenyl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 641887
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: c1(c(NC(=O)CNC(c2cc(cc(c2)F)F)C)cccc1F)C
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNC(c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C17H17F3N2O/c1-10-15(20)4-3-5-16(10)22-17(23)9-21-11(2)12-6-13(18)8-14(19)7-12/h3-8,11,21H,9H2,1-2H3,(H,22,23)
• InChIKey: JRWOZAFHHOSTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3,5-difluorophenyl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{[1-(3,5-difluorophenyl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{[1-(3,5-difluorophenyl)ethyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.186044
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5719073
• LogD (pH = 7.4): 3.2768817
• Log P: 3.8019822
• 摩尔折射率: 83.7771 cm^3
• 极化性: 30.836075 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 3.32
• LOG S: -4.38
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5