[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 81515
• 分子式: C17H13Cl3N4O3
• 平均质量: 427.66912
• 单一同位素质量: 426.00532334
• SMILES: n1(c(c(/C=N/OC(=O)c2c(C)onc2c2c(cccc2Cl)Cl)c(n1)C)Cl)C
• Canonical SMILES: O=C(c1c(C)onc1c1c(Cl)cccc1Cl)O/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H13Cl3N4O3/c1-8-10(16(20)24(3)22-8)7-21-27-17(25)13-9(2)26-23-15(13)14-11(18)5-4-6-12(14)19/h4-7H,1-3H3
• InChIKey: YBFISIFEOIGAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 4-[({[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylene]amino}oxy)carbonyl]-3-(2,6-dichlorophenyl)-5-methylisoxazole

登记号

• MDL号: MFCD00121987
• PubChem SID: 162068634
• PubChem CID: 9582173

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5757008
• LogD (pH = 7.4): 4.575851
• Log P: 4.575853
• 摩尔折射率: 115.552 cm^3
• 极化性: 39.924946 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true