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

• ChemBase编号: 84308
• 分子式: C17H10Cl4N4O3
• 平均质量: 460.0983
• 单一同位素质量: 457.95070092
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)c1cc(nc(c1)Cl)Cl)/N
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C17H10Cl4N4O3/c1-7-13(15(24-27-7)14-9(18)3-2-4-10(14)19)16(22)25-28-17(26)8-5-11(20)23-12(21)6-8/h2-6H,1H3,(H2,22,25)
• InChIKey: YFVZLMWELSHTOT-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 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino 2,6-dichloropyridine-4-carboxylate
• 别名: O4-[(2,6-dichloro-4-pyridyl)carbonyl]-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbohydroximamide

登记号

• MDL号: MFCD00125072
• PubChem SID: 162071424
• PubChem CID: 9582354

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3236403
• LogD (pH = 7.4): 5.323643
• Log P: 5.323643
• 摩尔折射率: 109.443 cm^3
• 极化性: 41.831646 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false