N'-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-4-yl)ethyl]propanediamide

• ChemBase编号: 828815
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O2/c1-11-3-4-12(2)14(7-11)20-16(22)8-15(21)18-6-5-13-9-17-10-19-13/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,19)(H,18,21)(H,20,22)
• InChIKey: LYPZTVRBOVFPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-4-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-4-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.841656
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6821486
• LogD (pH = 7.4): 1.419221
• Log P: 1.4712486
• 摩尔折射率: 85.811 cm^3
• 极化性: 31.887083 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.92
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6