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

• ChemBase编号: 223263
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H22N4O4/c1-26-14-13-23-20(26)19(27)16-5-7-17(8-6-16)25-22(29)21(28)24-12-11-15-3-9-18(30-2)10-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: BCQKQAIFKFNQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279173
• PubChem CID: 49652098

理论计算性质

• Acid pKa: 10.87585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3688898
• LogD (pH = 7.4): 2.3845081
• Log P: 2.3848507
• 摩尔折射率: 113.1698 cm^3
• 极化性: 42.457767 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 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