N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 497887
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(NC(=O)CCC(=O)NCc2c(nccc2)OCC)c(cc(cc1C)C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-27-21-17(7-6-10-22-21)13-23-18(25)8-9-19(26)24-20-15(3)11-14(2)12-16(20)4/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: YBQXOXJBMOJVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.744883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2926002
• LogD (pH = 7.4): 3.2932038
• Log P: 3.2932115
• 摩尔折射率: 107.6378 cm^3
• 极化性: 40.29194 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8