N'-(2,4-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide

• ChemBase编号: 509187
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)CC(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-10-3-4-12(11(2)7-10)19-15(21)8-14(20)18-9-13-16-5-6-17-13/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,20)(H,19,21)
• InChIKey: MIWVUEBRMJHRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-(1H-imidazol-2-ylmethyl)propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-(1H-imidazol-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.450848
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.59249943
• LogD (pH = 7.4): 1.2008916
• Log P: 1.2259305
• 摩尔折射率: 80.9608 cm^3
• 极化性: 30.049145 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.83
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5