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

• ChemBase编号: 84397
• 分子式: C18H11Cl4N5O5
• 平均质量: 519.12244
• 单一同位素质量: 516.9514292
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)Nc1cc(nc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(=O)NNC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C18H11Cl4N5O5/c1-31-17(29)13-14(12-8(19)3-2-4-9(12)20)27-32-15(13)16(28)25-26-18(30)23-7-5-10(21)24-11(22)6-7/h2-6H,1H3,(H,25,28)(H2,23,24,26,30)
• InChIKey: BDYULLXMECRUFQ-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)carbamoyl]amino}carbamoyl)-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2,6-dichlorophenyl)-5-({[(2,6-dichloropyridin-4-yl)carbamoyl]amino}carbamoyl)-1,2-oxazole-4-carboxylate
• 别名: methyl 3-(2,6-dichlorophenyl)-5-[(2-{[(2,6-dichloro-4-pyridyl)amino]carbonyl}hydrazino)carbonyl]isoxazole-4-carboxylate

登记号

• MDL号: MFCD00125150
• PubChem SID: 162071513
• PubChem CID: 2782039

理论计算性质

• Acid pKa: 10.867805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1020937
• LogD (pH = 7.4): 4.1019635
• Log P: 4.1020956
• 摩尔折射率: 120.428 cm^3
• 极化性: 45.417133 Å^3
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false