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

• ChemBase编号: 223218
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC(C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H18N4O3/c1-10(2)18-15(22)16(23)19-12-6-4-11(5-7-12)13(21)14-17-8-9-20(14)3/h4-10H,1-3H3,(H,18,22)(H,19,23)
• InChIKey: IMSRIUUYICYWQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279128
• PubChem CID: 49652064

理论计算性质

• Acid pKa: 10.865359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2868097
• LogD (pH = 7.4): 1.3024249
• Log P: 1.3027707
• 摩尔折射率: 86.5064 cm^3
• 极化性: 32.202995 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5
• 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