[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase编号: 86419
• 分子式: C17H11Cl4N3O3
• 平均质量: 447.09954
• 单一同位素质量: 444.95545195
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H11Cl4N3O3/c1-8-10(16(24-27-8)15-11(18)3-2-4-12(15)19)7-26-17(25)22-9-5-13(20)23-14(21)6-9/h2-6H,7H2,1H3,(H,22,23,25)
• InChIKey: LBHFNCNYFBEBGG-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 N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: [3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl N-(2,6-dichloropyridin-4-yl)carbamate

登记号

• MDL号: MFCD02180793
• PubChem SID: 162073535
• PubChem CID: 2798844

理论计算性质

• Acid pKa: 12.513628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7907624
• LogD (pH = 7.4): 5.7907605
• Log P: 5.7907634
• 摩尔折射率: 107.698 cm^3
• 极化性: 41.09099 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false