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

• ChemBase编号: 223328
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCCO)cc2)n(ccn1)C
• Canonical SMILES: OCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18N4O4/c1-20-9-8-17-14(20)13(22)11-3-5-12(6-4-11)19-16(24)15(23)18-7-2-10-21/h3-6,8-9,21H,2,7,10H2,1H3,(H,18,23)(H,19,24)
• InChIKey: ALEPDZLSXJKCKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279238
• PubChem CID: 49652140

理论计算性质

• Acid pKa: 10.870279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11671553
• LogD (pH = 7.4): -0.10109884
• Log P: -0.10075452
• 摩尔折射率: 88.4967 cm^3
• 极化性: 32.859303 Å^3
• 极化表面积: 113.32 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