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

• ChemBase编号: 224071
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(cc3)O)cc2)n(ccn1)C
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-13-12-22-19(25)18(27)15-4-6-16(7-5-15)24-21(29)20(28)23-11-10-14-2-8-17(26)9-3-14/h2-9,12-13,26H,10-11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: ZGRLGBCCZCAMSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279981
• PubChem CID: 49652709

理论计算性质

• Acid pKa: 9.486324
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.222953
• LogD (pH = 7.4): 2.2352326
• Log P: 2.2389567
• 摩尔折射率: 108.6875 cm^3
• 极化性: 40.550785 Å^3
• 极化表面积: 113.32 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