5-(3-tert-butyl-5-methylphenyl)-2-fluorobenzamide

• ChemBase编号: 637453
• 分子式: C18H20FNO
• 平均质量: 285.3559032
• 单一同位素质量: 285.15289249
• SMILES: c1(cc(c2cc(C(C)(C)C)cc(c2)C)ccc1F)C(=O)N
• Canonical SMILES: Cc1cc(cc(c1)C(C)(C)C)c1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H20FNO/c1-11-7-13(9-14(8-11)18(2,3)4)12-5-6-16(19)15(10-12)17(20)21/h5-10H,1-4H3,(H2,20,21)
• InChIKey: KWGDHCVKMUADFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-tert-butyl-5-methylphenyl)-2-fluorobenzamide
• IUPAC传统名: 5-(3-tert-butyl-5-methylphenyl)-2-fluorobenzamide
• 别名: 3'-tert-butyl-4-fluoro-5'-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.835357
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.672291
• LogD (pH = 7.4): 4.6722927
• Log P: 4.6722913
• 摩尔折射率: 84.1961 cm^3
• 极化性: 32.815228 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.07
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3