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

• ChemBase编号: 223692
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccccc3)cc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)NCCc1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-25-14-13-22-19(25)18(26)16-7-9-17(10-8-16)24-21(28)20(27)23-12-11-15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: JUYPSTQCTLEPRF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279602
• PubChem CID: 49652418

理论计算性质

• Acid pKa: 10.882137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.526561
• LogD (pH = 7.4): 2.5421813
• Log P: 2.542522
• 摩尔折射率: 106.7066 cm^3
• 极化性: 39.928722 Å^3
• 极化表面积: 93.09 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