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

• ChemBase编号: 223862
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCO)cc2)n(ccn1)C
• Canonical SMILES: OCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H16N4O4/c1-19-8-6-16-13(19)12(21)10-2-4-11(5-3-10)18-15(23)14(22)17-7-9-20/h2-6,8,20H,7,9H2,1H3,(H,17,22)(H,18,23)
• InChIKey: OPFRGRKGOREDQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279772
• PubChem CID: 49652549

理论计算性质

• Acid pKa: 10.806315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17667553
• LogD (pH = 7.4): -0.16107927
• Log P: -0.16071427
• 摩尔折射率: 83.6313 cm^3
• 极化性: 31.029957 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6
• 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