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

• ChemBase编号: 223916
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCC(C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11(2)10-19-16(23)17(24)20-13-6-4-12(5-7-13)14(22)15-18-8-9-21(15)3/h4-9,11H,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: UJQCOUPSPAIIOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279826
• PubChem CID: 49652588

理论计算性质

• Acid pKa: 10.880038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.75773
• LogD (pH = 7.4): 1.7733495
• Log P: 1.7736909
• 摩尔折射率: 91.0832 cm^3
• 极化性: 34.037796 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