2-(2,4-dimethoxyphenyl)-6-fluorobenzamide

• ChemBase编号: 717557
• 分子式: C15H14FNO3
• 平均质量: 275.2749632
• 单一同位素质量: 275.09577153
• SMILES: c1(c(c2c(cc(cc2)OC)OC)cccc1F)C(=O)N
• Canonical SMILES: COc1cc(OC)ccc1c1cccc(c1C(=O)N)F
• InChI: InChI=1S/C15H14FNO3/c1-19-9-6-7-10(13(8-9)20-2)11-4-3-5-12(16)14(11)15(17)18/h3-8H,1-2H3,(H2,17,18)
• InChIKey: DMYVBJWAJGOBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-6-fluorobenzamide
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-6-fluorobenzamide
• 别名: 3-fluoro-2',4'-dimethoxybiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.195562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2984707
• LogD (pH = 7.4): 2.2984715
• Log P: 2.298471
• 摩尔折射率: 73.4154 cm^3
• 极化性: 28.799988 Å^3
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.43
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4