4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline

• ChemBase编号: 84367
• 分子式: C17H11Cl3N2O
• 平均质量: 365.64104
• 单一同位素质量: 363.99369602
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H11Cl3N2O/c1-10-13(9-21-12-7-5-11(18)6-8-12)17(22-23-10)16-14(19)3-2-4-15(16)20/h2-9H,1H3
• InChIKey: WGILGXIYQPRWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline
• IUPAC传统名: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}aniline
• 别名: 4-chloro-N-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methylene}aniline

登记号

• MDL号: MFCD02089938
• PubChem SID: 162071483
• PubChem CID: 2781969

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.256811
• LogD (pH = 7.4): 6.256823
• Log P: 6.256823
• 摩尔折射率: 97.1579 cm^3
• 极化性: 36.800735 Å^3
• 极化表面积: 38.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false