N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 518706
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(cnc1)CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCC(=O)Nc1c(C)cc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)12-25-13-22-10-18(25)11-23-19(26)6-7-20(27)24-21-16(4)8-15(3)9-17(21)5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: RAWDBBKRCLVPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.808186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.511515
• LogD (pH = 7.4): 2.954269
• Log P: 2.9868
• 摩尔折射率: 109.7426 cm^3
• 极化性: 40.926132 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8