2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide

• ChemBase编号: 675539
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c1(C(=O)N)c(F)cccc1CCOc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCc1cccc(c1C(=O)N)F
• InChI: InChI=1S/C17H18FNO2/c1-11-6-7-15(12(2)10-11)21-9-8-13-4-3-5-14(18)16(13)17(19)20/h3-7,10H,8-9H2,1-2H3,(H2,19,20)
• InChIKey: UJMMKBSVEZDIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide
• IUPAC传统名: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide
• 别名: 2-[2-(2,4-dimethylphenoxy)ethyl]-6-fluorobenzamide

理论计算性质

JChem

• Log P: 3.848894
• 摩尔折射率: 81.266 cm^3
• 极化性: 30.225557 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.02979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.848894
• LogD (pH = 7.4): 3.8488948

Provided by Chembridge

• Log P: 3.36
• LOG S: -4.17
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1