methyl 5-[(2-chloroacetohydrazido)carbonyl]-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

• ChemBase编号: 84398
• 分子式: C14H10Cl3N3O5
• 平均质量: 406.6053
• 单一同位素质量: 404.96860348
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)NNC(=O)c1onc(c1C(=O)OC)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H10Cl3N3O5/c1-24-14(23)10-11(9-6(16)3-2-4-7(9)17)20-25-12(10)13(22)19-18-8(21)5-15/h2-4H,5H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QKFCHYYORDVTLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00125151
• PubChem SID: 162071514
• PubChem CID: 2782040

理论计算性质

• LogD (pH = 5.5): 2.2484474
• LogD (pH = 7.4): 1.5650344
• Log P: 2.3009691
• 摩尔折射率: 90.4741 cm^3
• 极化性: 35.345463 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.331088
• 质子受体: 4
• 质子供体: 2