3-methyl-5-propyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 376279
• 分子式: C15H16F3NO2
• 平均质量: 299.2882496
• 单一同位素质量: 299.11331342
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCC(F)(F)F
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H16F3NO2/c1-3-4-10-5-6-12-11(7-10)9(2)13(21-12)14(20)19-8-15(16,17)18/h5-7H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: LOARXCPFYJMNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-propyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-5-propyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
• 别名: 3-methyl-5-propyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.961187
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9977632
• LogD (pH = 7.4): 3.997763
• Log P: 3.9977632
• 摩尔折射率: 73.4862 cm^3
• 极化性: 27.667746 Å^3
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.79
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 2