[3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 84395
• 分子式: C18H9Cl4N3O6
• 平均质量: 505.09256
• 单一同位素质量: 502.92454574
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NOC(=O)c1cc(nc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NOC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H9Cl4N3O6/c1-29-18(28)13-14(12-8(19)3-2-4-9(12)20)24-30-15(13)16(26)25-31-17(27)7-5-10(21)23-11(22)6-7/h2-6H,1H3,(H,25,26)
• InChIKey: QWIZQQFOLORXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: [3-(2,6-dichlorophenyl)-4-(methoxycarbonyl)-1,2-oxazol-5-yl]formamido 2,6-dichloropyridine-4-carboxylate
• 别名: methyl 3-(2,6-dichlorophenyl)-5-[({[(2,6-dichloro-4-pyridyl)carbonyl]oxy}amino)carbonyl]isoxazole-4-carboxylate

登记号

• MDL号: MFCD00125145
• PubChem SID: 162071511
• PubChem CID: 2782035

理论计算性质

• Acid pKa: 10.506906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.977728
• LogD (pH = 7.4): 4.977431
• Log P: 4.9777317
• 摩尔折射率: 114.0169 cm^3
• 极化性: 43.831528 Å^3
• 极化表面积: 120.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false