N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide

• ChemBase编号: 759011
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: c1(C(=O)N(CCOc2c(CC)cccc2)C)c(F)cccc1O
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)c1c(O)cccc1F)C
• InChI: InChI=1S/C18H20FNO3/c1-3-13-7-4-5-10-16(13)23-12-11-20(2)18(22)17-14(19)8-6-9-15(17)21/h4-10,21H,3,11-12H2,1-2H3
• InChIKey: GERVNKPJGKUWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-2-fluoro-6-hydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.399956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3570232
• LogD (pH = 7.4): 4.0647173
• Log P: 4.3624144
• 摩尔折射率: 87.3215 cm^3
• 极化性: 32.843178 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6