N-[2-(1H-imidazol-4-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 613884
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(NC(=O)CCC(=O)NCCc2nc[nH]c2)c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)18(14(3)9-12)22-17(24)5-4-16(23)20-7-6-15-10-19-11-21-15/h8-11H,4-7H2,1-3H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: QTLZSXRYQXOPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-N'-mesitylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.093807
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1282042
• LogD (pH = 7.4): 1.8652774
• Log P: 1.9173043
• 摩尔折射率: 95.4014 cm^3
• 极化性: 35.488422 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7