2,3,5,6-tetramethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 432866
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c1-10-7-11(2)13(4)16(12(10)3)17(24)23-9-14-5-6-15(22-8-14)18(19,20)21/h5-8H,9H2,1-4H3,(H,23,24)
• InChIKey: RGXPLEXMFJEMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.671386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8717284
• LogD (pH = 7.4): 4.871747
• Log P: 4.871747
• 摩尔折射率: 88.2553 cm^3
• 极化性: 31.790245 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.75
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3