N-methyl-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase编号: 223222
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC)cc2)n(ccn1)C
• Canonical SMILES: CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H14N4O3/c1-15-13(20)14(21)17-10-5-3-9(4-6-10)11(19)12-16-7-8-18(12)2/h3-8H,1-2H3,(H,15,20)(H,17,21)
• InChIKey: OGIHFJZMPKKMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC传统名: N-methyl-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279132
• PubChem CID: 49652068

理论计算性质

• Acid pKa: 10.888127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51342684
• LogD (pH = 7.4): 0.5290487
• Log P: 0.5293878
• 摩尔折射率: 77.339 cm^3
• 极化性: 28.53732 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds