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

• ChemBase编号: 84370
• 分子式: C18H13Cl2N3O
• 平均质量: 358.22132
• 单一同位素质量: 357.04356741
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/N=C/c1ccccc1
• Canonical SMILES: Cc1onc(c1/C=N/N=C/c1ccccc1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H13Cl2N3O/c1-12-14(11-22-21-10-13-6-3-2-4-7-13)18(23-24-12)17-15(19)8-5-9-16(17)20/h2-11H,1H3
• InChIKey: HBLCBUKUOZOGKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02089940
• PubChem SID: 162071486
• PubChem CID: 9582365

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2455297
• LogD (pH = 7.4): 5.24553
• Log P: 5.24553
• 摩尔折射率: 98.7637 cm^3
• 极化性: 37.50081 Å^3
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false