N-(3-methoxypropyl)-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase编号: 223509
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCCOC)cc2)n(ccn1)C
• Canonical SMILES: COCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H20N4O4/c1-21-10-9-18-15(21)14(22)12-4-6-13(7-5-12)20-17(24)16(23)19-8-3-11-25-2/h4-7,9-10H,3,8,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: NUJRJYHPTMATER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC传统名: N-(3-methoxypropyl)-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164279419
• PubChem CID: 49652278

理论计算性质

• Acid pKa: 10.876239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.526411
• LogD (pH = 7.4): 0.54202944
• Log P: 0.542372
• 摩尔折射率: 93.2479 cm^3
• 极化性: 34.760098 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