(2,6-dichloropyridin-4-yl)methyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 86420
• 分子式: C17H10Cl4N2O3
• 平均质量: 432.0849
• 单一同位素质量: 429.94455291
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)OCc1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2c(C)onc2c2c(Cl)cccc2Cl)cc(n1)Cl
• InChI: InChI=1S/C17H10Cl4N2O3/c1-8-14(16(23-26-8)15-10(18)3-2-4-11(15)19)17(24)25-7-9-5-12(20)22-13(21)6-9/h2-6H,7H2,1H3
• InChIKey: HHUWEULYFKFRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dichloropyridin-4-yl)methyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: (2,6-dichloropyridin-4-yl)methyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: (2,6-dichloro-4-pyridyl)methyl 3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxylate

登记号

• MDL号: MFCD00662587
• PubChem SID: 162073536
• PubChem CID: 2798847

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9372387
• LogD (pH = 7.4): 5.937239
• Log P: 5.937239
• 摩尔折射率: 103.2367 cm^3
• 极化性: 39.924236 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false