{1-[2-(5-methyl-1,2-oxazol-3-yl)-2H-1,2,3,4-tetrazol-5-yl]propan-2-ylidene}amino 2,3,3-trichloroprop-2-enoate

• ChemBase编号: 81214
• 分子式: C11H9Cl3N6O3
• 平均质量: 379.58656
• 单一同位素质量: 377.98017122
• SMILES: n1(c2noc(c2)C)nnc(n1)C/C(=N/OC(=O)C(=C(Cl)Cl)Cl)/C
• Canonical SMILES: C/C(=N\OC(=O)C(=C(Cl)Cl)Cl)/Cc1nnn(n1)c1noc(c1)C
• InChI: InChI=1S/C11H9Cl3N6O3/c1-5(17-23-11(21)9(12)10(13)14)3-7-15-19-20(16-7)8-4-6(2)22-18-8/h4H,3H2,1-2H3
• InChIKey: PMRFRVPEJOMGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(5-methyl-1,2-oxazol-3-yl)-2H-1,2,3,4-tetrazol-5-yl]propan-2-ylidene}amino 2,3,3-trichloroprop-2-enoate
• IUPAC传统名: {1-[2-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrazol-5-yl]propan-2-ylidene}amino 2,3,3-trichloroprop-2-enoate
• 别名: 2-(5-methylisoxazol-3-yl)-5-(2-{[(2,3,3-trichloroallanoyl)oxy]imino}propyl)-2H-1,2,3,4-tetraazole

登记号

• MDL号: MFCD00120849
• PubChem SID: 162068333
• PubChem CID: 5867756

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.099495
• LogD (pH = 7.4): 4.0994997
• Log P: 4.0995
• 摩尔折射率: 107.2393 cm^3
• 极化性: 31.076672 Å^3
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true