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

• ChemBase编号: 223196
• 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)NC[C@H](O)C)cc2)n(ccn1)C
• Canonical SMILES: C[C@H](CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)O
• InChI: InChI=1S/C16H18N4O4/c1-10(21)9-18-15(23)16(24)19-12-5-3-11(4-6-12)13(22)14-17-7-8-20(14)2/h3-8,10,21H,9H2,1-2H3,(H,18,23)(H,19,24)/t10-/m1/s1
• InChIKey: MJZTZKVIDYONOP-SNVBAGLBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279106
• PubChem CID: 49652049

理论计算性质

• Acid pKa: 10.817182
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.23989953
• LogD (pH = 7.4): 0.25549948
• Log P: 0.25586075
• 摩尔折射率: 88.0501 cm^3
• 极化性: 32.859303 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