2,6-dichloro-N'-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyridine-4-carbohydrazide

• ChemBase编号: 81474
• 分子式: C17H11Cl3N4O3
• 平均质量: 425.65324
• 单一同位素质量: 423.98967327
• SMILES: n1c(c2ccccc2Cl)c(c(o1)C)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNC(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C17H11Cl3N4O3/c1-8-14(15(24-27-8)10-4-2-3-5-11(10)18)17(26)23-22-16(25)9-6-12(19)21-13(20)7-9/h2-7H,1H3,(H,22,25)(H,23,26)
• InChIKey: JGFGFCPEOLCBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N'-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyridine-4-carbohydrazide
• IUPAC传统名: 2,6-dichloro-N'-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyridine-4-carbohydrazide
• 别名: N'4-[(2,6-dichloro-4-pyridyl)carbonyl]-3-(2-chlorophenyl)-5-methyl-4-isoxazolecarbohydrazide

登记号

• MDL号: MFCD00816895
• PubChem SID: 162068593
• PubChem CID: 2777369

理论计算性质

• Acid pKa: 11.358315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7206085
• LogD (pH = 7.4): 3.7205672
• Log P: 3.7206097
• 摩尔折射率: 104.4088 cm^3
• 极化性: 39.30615 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true