methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate

• ChemBase编号: 84396
• 分子式: C18H10Cl4N4O5
• 平均质量: 504.1078
• 单一同位素质量: 501.94053016
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H10Cl4N4O5/c1-30-18(29)13-14(12-8(19)3-2-4-9(12)20)26-31-15(13)17(28)25-24-16(27)7-5-10(21)23-11(22)6-7/h2-6H,1H3,(H,24,27)(H,25,28)
• InChIKey: KSGKPGHCLSIEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2,6-dichlorophenyl)-5-{[(2,6-dichloropyridin-4-yl)formohydrazido]carbonyl}-1,2-oxazole-4-carboxylate
• 别名: methyl 3-(2,6-dichlorophenyl)-5-({2-[(2,6-dichloro-4-pyridyl)carbonyl]hydrazino}carbonyl)isoxazole-4-carboxylate

登记号

• MDL号: MFCD00125149
• PubChem SID: 162071512
• PubChem CID: 2782037

理论计算性质

• Acid pKa: 10.912259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0485697
• LogD (pH = 7.4): 4.048453
• Log P: 4.048571
• 摩尔折射率: 115.9667 cm^3
• 极化性: 44.06244 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false