2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine

• ChemBase编号: 79002
• 分子式: C12H12ClN3O2
• 平均质量: 265.69558
• 单一同位素质量: 265.06180432
• SMILES: n1c(nc(nc1Oc1ccc(cc1C)C)OC)Cl
• Canonical SMILES: COc1nc(nc(n1)Cl)Oc1ccc(cc1C)C
• InChI: InChI=1S/C12H12ClN3O2/c1-7-4-5-9(8(2)6-7)18-12-15-10(13)14-11(16-12)17-3/h4-6H,1-3H3
• InChIKey: GENPKWVJTABIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine
• IUPAC传统名: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine
• 别名: 2-chloro-4-(2,4-dimethylphenoxy)-6-methoxy-1,3,5-triazine

登记号

• MDL号: MFCD00117424
• PubChem SID: 162043765
• PubChem CID: 2774552

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.491313
• LogD (pH = 7.4): 4.491313
• Log P: 4.491313
• 摩尔折射率: 70.6986 cm^3
• 极化性: 26.100351 Å^3
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true