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

• ChemBase编号: 223961
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC(CCc3ccccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-16(8-9-17-6-4-3-5-7-17)25-22(29)23(30)26-19-12-10-18(11-13-19)20(28)21-24-14-15-27(21)2/h3-7,10-16H,8-9H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PNOIPTSYWLWETQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279871
• PubChem CID: 49652620

理论计算性质

• Acid pKa: 10.880369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3877048
• LogD (pH = 7.4): 3.4033244
• Log P: 3.4036658
• 摩尔折射率: 115.7264 cm^3
• 极化性: 43.60835 Å^3
• 极化表面积: 93.09 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