2-(3,4-dimethylphenyl)-6-fluorobenzamide

• ChemBase编号: 315566
• 分子式: C15H14FNO
• 平均质量: 243.2761632
• 单一同位素质量: 243.10594229
• SMILES: c1(c(c2cc(c(cc2)C)C)cccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1c(F)cccc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H14FNO/c1-9-6-7-11(8-10(9)2)12-4-3-5-13(16)14(12)15(17)18/h3-8H,1-2H3,(H2,17,18)
• InChIKey: PJIURNUCNLVZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294156
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6406562
• LogD (pH = 7.4): 3.6406567
• Log P: 3.6406562
• 摩尔折射率: 70.5714 cm^3
• 极化性: 27.28867 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.53
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2