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

• ChemBase编号: 84302
• 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)COC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H10Cl4N2O3/c1-8-10(7-25-17(24)9-5-13(20)22-14(21)6-9)16(23-26-8)15-11(18)3-2-4-12(15)19/h2-6H,7H2,1H3
• InChIKey: AAYJWMGLGQDAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 2,6-dichloropyridine-4-carboxylate
• 别名: [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl 2,6-dichloroisonicotinate

登记号

• MDL号: MFCD00125035
• PubChem SID: 162071418
• PubChem CID: 2781855

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.937238
• LogD (pH = 7.4): 5.9372387
• Log P: 5.937239
• 摩尔折射率: 103.2367 cm^3
• 极化性: 39.919758 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