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

• ChemBase编号: 223834
• 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)N[C@H](c3ccccc3)C)cc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C21H20N4O3/c1-14(15-6-4-3-5-7-15)23-20(27)21(28)24-17-10-8-16(9-11-17)18(26)19-22-12-13-25(19)2/h3-14H,1-2H3,(H,23,27)(H,24,28)/t14-/m0/s1
• InChIKey: ZNSIKKGAASBJDW-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279744
• PubChem CID: 49652527

理论计算性质

• Acid pKa: 10.8276615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6544747
• LogD (pH = 7.4): 2.670078
• Log P: 2.670436
• 摩尔折射率: 106.3704 cm^3
• 极化性: 39.92628 Å^3
• 极化表面积: 93.09 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