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

• ChemBase编号: 96085
• 分子式: C17H11Cl3FN5O3
• 平均质量: 458.6583432
• 单一同位素质量: 456.9911505
• SMILES: n1c(c2c(cccc2Cl)F)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(F)cccc1Cl)\N
• InChI: InChI=1S/C17H11Cl3FN5O3/c1-7-13(15(25-28-7)14-9(18)3-2-4-10(14)21)16(22)26-29-17(27)23-8-5-11(19)24-12(20)6-8/h2-6H,1H3,(H2,22,26)(H,23,24,27)
• InChIKey: NQLHCOMTMYCBKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00125074
• PubChem SID: 162082734
• PubChem CID: 9582310

理论计算性质

• Acid pKa: 11.96125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.7158227
• LogD (pH = 7.4): 4.7158136
• Log P: 4.7158246
• 摩尔折射率: 109.3159 cm^3
• 极化性: 40.83391 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: true