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

• ChemBase编号: 223338
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCOC)cc2)n(ccn1)C
• Canonical SMILES: COCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18N4O4/c1-20-9-7-17-14(20)13(21)11-3-5-12(6-4-11)19-16(23)15(22)18-8-10-24-2/h3-7,9H,8,10H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: WKOBSJWCXIAFGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279248
• PubChem CID: 49652148

理论计算性质

• Acid pKa: 10.823275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46645105
• LogD (pH = 7.4): 0.482053
• Log P: 0.48241225
• 摩尔折射率: 88.3825 cm^3
• 极化性: 32.92887 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 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