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

• ChemBase编号: 223430
• 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)NCC(c3ccccc3)O)cc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H20N4O4/c1-25-12-11-22-19(25)18(27)15-7-9-16(10-8-15)24-21(29)20(28)23-13-17(26)14-5-3-2-4-6-14/h2-12,17,26H,13H2,1H3,(H,23,28)(H,24,29)
• InChIKey: WCDKBGACQFLMLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279340
• PubChem CID: 49652221

理论计算性质

• Acid pKa: 10.830379
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6075648
• LogD (pH = 7.4): 1.6231691
• Log P: 1.623526
• 摩尔折射率: 107.9141 cm^3
• 极化性: 40.562283 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