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

• ChemBase编号: 223820
• 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)NCc3ccc(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-12-11-22-19(25)18(26)15-5-7-16(8-6-15)24-21(28)20(27)23-13-14-3-9-17(29-2)10-4-14/h3-12H,13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: XCJRUKXQPHRYCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279730
• PubChem CID: 49652517

理论计算性质

• Acid pKa: 10.821197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0802283
• LogD (pH = 7.4): 2.0958297
• Log P: 2.0961895
• 摩尔折射率: 108.4148 cm^3
• 极化性: 40.61897 Å^3
• 极化表面积: 102.32 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