N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanediamide

• ChemBase编号: 601513
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1ccnc1)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-6-10-19(17(16)2)24-21(27)13-22(28)25-20(14-26-12-11-23-15-26)18-8-4-3-5-9-18/h3-12,15,20H,13-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: VDFXDZRJCIOOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-(imidazol-1-yl)-1-phenylethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(1H-imidazol-1-yl)-1-phenylethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.003221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7067761
• LogD (pH = 7.4): 3.1711802
• Log P: 3.237928
• 摩尔折射率: 110.2897 cm^3
• 极化性: 41.469063 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7