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

• ChemBase编号: 84309
• 分子式: C17H11Cl4N5O3
• 平均质量: 475.11294
• 单一同位素质量: 472.96159996
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)Nc1cc(nc(c1)Cl)Cl)/N
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C17H11Cl4N5O3/c1-7-13(15(25-28-7)14-9(18)3-2-4-10(14)19)16(22)26-29-17(27)23-8-5-11(20)24-12(21)6-8/h2-6H,1H3,(H2,22,26)(H,23,24,27)
• InChIKey: GURDQSVQLOPXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC传统名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino N-(2,6-dichloropyridin-4-yl)carbamate
• 别名: 3-(2,6-dichlorophenyl)-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)-5-methylisoxazole-4-carboximidamide

登记号

• MDL号: MFCD00125073
• PubChem SID: 162071425
• PubChem CID: 9582355

理论计算性质

• Acid pKa: 11.96125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.177165
• LogD (pH = 7.4): 5.177156
• Log P: 5.1771674
• 摩尔折射率: 113.9043 cm^3
• 极化性: 43.006233 Å^3
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false