3-(2,6-dichlorophenyl)-4-{[2-(furan-2-ylmethylidene)hydrazin-1-ylidene]methyl}-5-methyl-1,2-oxazole

• ChemBase编号: 84371
• 分子式: C16H11Cl2N3O2
• 平均质量: 348.18344
• 单一同位素质量: 347.02283197
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N\N=C\c1ccco1
• Canonical SMILES: Cc1onc(c1/C=N\N=C\c1ccco1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H11Cl2N3O2/c1-10-12(9-20-19-8-11-4-3-7-22-11)16(21-23-10)15-13(17)5-2-6-14(15)18/h2-9H,1H3
• InChIKey: CCINTZCABCTFDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dichlorophenyl)-4-{[2-(furan-2-ylmethylidene)hydrazin-1-ylidene]methyl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(2,6-dichlorophenyl)-4-{[2-(furan-2-ylmethylidene)hydrazin-1-ylidene]methyl}-5-methyl-1,2-oxazole
• 别名: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxaldehyde N-(2-furylmethylene)hydrazone

登记号

• MDL号: MFCD02089944
• PubChem SID: 162071487
• PubChem CID: 71299486

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.305776
• LogD (pH = 7.4): 4.3057766
• Log P: 4.3057766
• 摩尔折射率: 91.1546 cm^3
• 极化性: 34.4081 Å^3
• 极化表面积: 63.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true